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Merge pull request #10 from akohlmey/pod-updates 

More ML-POD updates
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Ngoc-Cuong Nguyen 2022-12-01 09:09:46 -05:00 committed by GitHub
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173
doc/src/fitpod_command.rst
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@ -27,54 +27,145 @@ Description
Fit a machine-learning interatomic potential (ML-IAP) based on proper
orthogonal descriptors (POD). Two input files are required for this
command. The first input file describes a POD potential, while the
second input file specifies the DFT data.
command. The first input file describes a POD potential parameter
settings, while the second input file specifies the DFT data used for
the fitting procedure.
Below is a one-line description of all the keywords that can be assigned
in the first input file (``Ta_param.pod``):
The table below has one-line descriptions of all the keywords that can
be used in the first input file (i.e. ``Ta_param.pod`` in the example
above):
* species (STRING): Chemical symbols for all elements in the system and have to match XYZ training files.
* pbc 1 1 1 (INT): three integer constants specify boundary conditions
* rin 1.0 (REAL): a real number specifies the inner cut-off radius
* rcut 5.0 (REAL): a real number specifies the outer cut-off radius
* bessel_polynomial_degree 3 (INT): the maximum degree of Bessel polynomials
* inverse_polynomial_degree 6 (INT): the maximum degree of inverse radial basis functions
* onebody 1 (BOOL): turns on/off one-body potential
* twobody_number_radial_basis_functions 6 (INT): number of radial basis functions for two-body potential
* threebody_number_radial_basis_functions 5 (INT): number of radial basis functions for three-body potential
* threebody_number_angular_basis_functions 5 (INT): number of angular basis functions for three-body potential
* fourbody_snap_twojmax 0 (INT): band limit for SNAP bispectrum components (0,2,4,6,8... allowed)
* fourbody_snap_chemflag 0 (BOOL): turns on/off the explicit multi-element variant of the SNAP bispectrum components
* quadratic_pod_potential 0 (BOOL): turns on/off quadratic POD potential
* basename_for_output_files pod (STRING): a basename string added to the output files
.. list-table::
:header-rows: 1
:widths: auto
All keywords except species have default values. If keywords are not set
in the input file, their defaults are used. Next, we describe all the
keywords that can be assigned in the second input file (``Ta_data.pod``):
* - Keyword
- Default
- Type
- Description
* - species
- (none)
- STRING
- Chemical symbols for all elements in the system and have to match XYZ training files.
* - pbc
- 1 1 1
- INT
- three integer constants specify boundary conditions
* - rin
- 1.0
- REAL
- a real number specifies the inner cut-off radius
* - rcut
- 5.0
- REAL
- a real number specifies the outer cut-off radius
* - bessel_polynomial_degree
- 3
- INT
- the maximum degree of Bessel polynomials
* - inverse_polynomial_degree
- 6
- INT
- the maximum degree of inverse radial basis functions
* - onebody
- 1
- BOOL
- turns on/off one-body potential
* - twobody_number_radial_basis_functions
- 6
- INT
- number of radial basis functions for two-body potential
* - threebody_number_radial_basis_functions
- 5
- INT
- number of radial basis functions for three-body potential
* - threebody_number_angular_basis_functions
- 5
- INT
- number of angular basis functions for three-body potential
* - fourbody_snap_twojmax
- 0
- INT
- band limit for SNAP bispectrum components (0,2,4,6,8... allowed)
* - fourbody_snap_chemflag
- 0
- BOOL
- turns on/off the explicit multi-element variant of the SNAP bispectrum components
* - quadratic_pod_potential
- 0
- BOOL
- turns on/off quadratic POD potential
* - basename_for_output_files
- pod
- STRING
- a basename string added to the output files
* file_format extxyz (STRING): only extended xyz format is currently supported
* file_extension xyz (STRING): extension of the data files
* path_to_training_data_set (STRING): specifies the path to training data files in double quotes
* path_to_test_data_set "" (STRING): specifies the path to test data files in double quotes
* fraction_training_data_set 1.0 (REAL): a real number (<= 1.0) specifies the fraction of the training set used to fit POD
* randomize_training_data_set 0 (BOOL): turns on/off randomization of the training set
* fitting_weight_energy 100.0 (REAL): a real constant specifies the weight for energy in the least-squares fit
* fitting_weight_force 1.0 (REAL): a real constant specifies the weight for force in the least-squares fit
* error_analysis_for_training_data_set 0 (BOOL): turns on/off error analysis for the training data set
* error_analysis_for_test_data_set 0 (BOOL): turns on/off error analysis for the test data set
All keywords except *species* have default values. If a keyword is not
set in the input file, its default value is used. The next table
describes all keywords that can be used in the second input file
(i.e. ``Ta_data.pod`` in the example above):
All keywords except path_to_training_data_set have default values. If
keywords are not set in the input file, their defaults are used. On
successful training, it produces a number of output files:
.. list-table::
:header-rows: 1
:widths: auto
* ``basename_training_errors.pod`` reports the errors in energy and forces for the training data set
* ``basename_training_analysis.pod`` reports detailed errors for all training configurations
* ``basename_test_errors.pod`` reports errors for the test data set
* ``basename_test_analysis.pod`` reports detailed errors for all test configurations
* ``basename_coefficients.pod`` contains the coefficients of the POD potential
* - Keyword
- Default
- Type
- Description
* - file_format
- extxyz
- STRING
- only the extended xyz format (extxyz) is currently supported
* - file_extension
- xyz
- STRING
- extension of the data files
* - path_to_training_data_set
- (none)
- STRING
- specifies the path to training data files in double quotes
* - path_to_test_data_set
- ""
- STRING
- specifies the path to test data files in double quotes
* - fraction_training_data_set
- 1.0
- REAL
- a real number (<= 1.0) specifies the fraction of the training set used to fit POD
* - randomize_training_data_set
- 0
- BOOL
- turns on/off randomization of the training set
* - fitting_weight_energy
- 100.0
- REAL
- a real constant specifies the weight for energy in the least-squares fit
* - fitting_weight_force
- 1.0
- REAL
- a real constant specifies the weight for force in the least-squares fit
* - error_analysis_for_training_data_set
- 0
- BOOL
- turns on/off error analysis for the training data set
* - error_analysis_for_test_data_set
- 0
- BOOL
- turns on/off error analysis for the test data set
After training the POD potential, ``Ta_param.pod`` and ``basename_coefficients.pod``
are two files needed to use the POD potential in LAMMPS. See
All keywords except *path_to_training_data_set* have default values. If
a keyword is not set in the input file, its default value is used. After
successful training, a number of output files are produced, if enabled:
* ``<basename>_training_errors.pod`` reports the errors in energy and forces for the training data set
* ``<basename>_training_analysis.pod`` reports detailed errors for all training configurations
* ``<basename>_test_errors.pod`` reports errors for the test data set
* ``<basename>_test_analysis.pod`` reports detailed errors for all test configurations
* ``<basename>_coefficients.pod`` contains the coefficients of the POD potential
After training the POD potential, ``Ta_param.pod`` and ``<basename>_coefficients.pod``
are the two files needed to use the POD potential in LAMMPS. See
:doc:`pair_style pod <pair_pod>` for using the POD potential. Examples
about training and using POD potentials are found in the directory
lammps/examples/PACKAGES/pod.

750
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 64 -753.4390371752326 -754.220443 0.01220946601199202 7.7359246352724735 8.398670476926332 0.11471486453014251
2 64 -752.9893805808076 -753.865255 0.013685537799881686 8.849199836710662 9.134430544814492 0.1287092089679958
3 64 -753.3208522271651 -754.0221 0.010956996450545375 8.322448701669382 9.01726110188127 0.11543646533369346
4 64 -753.5955479782021 -754.279613 0.01068851596559206 7.708631394844389 8.381725091649153 0.10577524228650732
5 64 -753.0525448444864 -753.777209 0.011322877429899236 8.902153475983615 9.478314476700007 0.11903245126474139
6 64 -753.3492631013598 -754.048643 0.010927810916252056 7.810233105281744 8.465317937559755 0.11274191140550914
7 64 -753.6490826217008 -754.317603 0.010445630910924208 7.444807443274137 8.127690490502268 0.10226834429143417
8 64 -753.3275351414892 -753.969161 0.010025404039231134 8.529201159468718 9.425464951766411 0.10637302916558795
9 64 -753.3951654722857 -754.141988 0.011669101995535058 8.169918021055793 8.821346913268911 0.11395803520469787
config # atoms energy DFT energy energy error force DFT force force error
1 64 -753.4390372 -754.220443 0.01220946601 7.735924635 8.398670477 0.1147148645
2 64 -752.9893806 -753.865255 0.0136855378 8.849199837 9.134430545 0.128709209
3 64 -753.3208522 -754.0221 0.01095699645 8.322448702 9.017261102 0.1154364653
4 64 -753.595548 -754.279613 0.01068851597 7.708631395 8.381725092 0.1057752423
5 64 -753.0525448 -753.777209 0.01132287743 8.902153476 9.478314477 0.1190324513
6 64 -753.3492631 -754.048643 0.01092781092 7.810233105 8.465317938 0.1127419114
7 64 -753.6490826 -754.317603 0.01044563091 7.444807443 8.127690491 0.1022683443
8 64 -753.3275351 -753.969161 0.01002540404 8.529201159 9.425464952 0.1063730292
9 64 -753.3951655 -754.141988 0.011669102 8.169918021 8.821346913 0.1139580352
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.725631413707 -631.019667 0.013073415068647508 15.431379778754623 16.625876002911852 0.2644440980796851
11 54 -632.2717820872797 -631.719595 0.010225686801475233 14.520227662587834 15.58666626272206 0.22342919964495261
12 54 -631.9433982087933 -631.386255 0.01031746682950488 15.214742433867212 15.923788831679882 0.22596574558883006
13 54 -633.0715327120432 -632.575826 0.009179753926726217 13.387222636666216 14.55977161807516 0.20468605633376236
14 54 -630.8934957092154 -630.450212 0.008208957578062837 16.552089439087357 16.963407263806737 0.2363411306274772
15 54 -632.072027817256 -631.669379 0.0074564595788131184 15.243544778682303 16.057573148572235 0.22775532023207254
16 54 -632.8026455357679 -632.431277 0.006877195106811642 14.21146642062757 14.698107183802986 0.20251384100703443
17 54 -631.6802090112549 -630.960068 0.013335944652868437 14.712341553828736 15.9907314848333 0.2281495606603728
18 54 -625.0384776514612 -623.378198 0.03074591947150414 23.40214765718913 24.67640432462571 0.3498682732252174
config # atoms energy DFT energy energy error force DFT force force error
10 54 -631.7256314 -631.019667 0.01307341507 15.43137978 16.625876 0.2644440981
11 54 -632.2717821 -631.719595 0.0102256868 14.52022766 15.58666626 0.2234291996
12 54 -631.9433982 -631.386255 0.01031746683 15.21474243 15.92378883 0.2259657456
13 54 -633.0715327 -632.575826 0.009179753927 13.38722264 14.55977162 0.2046860563
14 54 -630.8934957 -630.450212 0.008208957578 16.55208944 16.96340726 0.2363411306
15 54 -632.0720278 -631.669379 0.007456459579 15.24354478 16.05757315 0.2277553202
16 54 -632.8026455 -632.431277 0.006877195107 14.21146642 14.69810718 0.202513841
17 54 -631.680209 -630.960068 0.01333594465 14.71234155 15.99073148 0.2281495607
18 54 -625.0384777 -623.378198 0.03074591947 23.40214766 24.67640432 0.3498682732
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.969904811669 -555.899463 0.001467537743105633 6.076723570748012 6.084617062577644 0.07097225765492333
20 48 -555.9513725469128 -555.922478 0.0006019697273510852 6.276808106531197 6.297071211051453 0.09304008021518881
21 48 -555.835257549147 -555.800269 0.00072892810722891 6.149373524242876 6.021098635803518 0.08156835335224157
22 48 -556.2646335356568 -556.196151 0.001426719492850263 5.061971936407696 5.127955094071613 0.08671676460897809
23 48 -555.6280533684239 -555.488929 0.002898424342165621 6.842691138375877 7.050223458554702 0.08140862133512886
24 48 -556.1096232731899 -556.027926 0.0017020265247893462 5.6575861523633195 5.611881174158804 0.07972132810700386
25 48 -556.0586145380752 -555.968399 0.0018794903765666504 5.876517216968555 5.9792171885302 0.07481336710744813
26 48 -556.0087786397098 -556.047132 0.0007990283393795039 5.74973737030892 5.544452585448 0.0823072925322586
27 48 -555.8257619360792 -555.747848 0.0016232070016499733 6.360724152060266 6.478925680043952 0.095318902732143
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9699048 -555.899463 0.001467537743 6.076723571 6.084617063 0.07097225765
20 48 -555.9513725 -555.922478 0.0006019697274 6.276808107 6.297071211 0.09304008022
21 48 -555.8352575 -555.800269 0.0007289281072 6.149373524 6.021098636 0.08156835335
22 48 -556.2646335 -556.196151 0.001426719493 5.061971936 5.127955094 0.08671676461
23 48 -555.6280534 -555.488929 0.002898424342 6.842691138 7.050223459 0.08140862134
24 48 -556.1096233 -556.027926 0.001702026525 5.657586152 5.611881174 0.07972132811
25 48 -556.0586145 -555.968399 0.001879490377 5.876517217 5.979217189 0.07481336711
26 48 -556.0087786 -556.047132 0.0007990283394 5.74973737 5.544452585 0.08230729253
27 48 -555.8257619 -555.747848 0.001623207002 6.360724152 6.47892568 0.09531890273
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.683550425846665 -23.689367 0.0029082870766679036 0.0006476690588572927 0.0006222748588847215 7.473202769956755e-06
29 2 -23.682831250950592 -23.689888 0.0035283745247038922 0.0006432761423583504 0.0006166052221640683 7.1271201985185965e-06
30 2 -23.682952614071045 -23.689996 0.003521692964477907 0.0009101925681542782 0.0008810425642385276 1.137157013984847e-05
31 2 -23.681098785511647 -23.690957 0.0049291072441768335 1.0425659390262322e-06 0 4.159514903266254e-07
32 2 -23.67921705710719 -23.690521 0.005651971446404502 0.0006251577895523053 0.0005982273815197694 7.343256664294399e-06
33 2 -23.677874583395827 -23.69038 0.006252708302087129 0.0006209549803831195 0.0005925723584508478 7.867520009829775e-06
34 2 -23.684170458885628 -23.689202 0.0025157705571867695 0.0006510533140485812 0.000627936302502093 6.902839007622262e-06
35 2 -23.681714227205788 -23.690482 0.004383886397105741 0.0009007678996179034 0.0008640138887772579 1.283008502782521e-05
36 2 -23.683028429477847 -23.689902 0.0034367852610763805 0.0006422803124981428 0.0006152154094299004 8.366792769892771e-06
37 2 -23.680657088668543 -23.690563 0.004952955665729064 0.0006308861576554125 0.0006038725030997851 7.233699895410952e-06
38 2 -23.683393925965 -23.690207 0.0034065370175007104 0.0011163849202493888 0.001073697350280795 1.742886827481733e-05
39 2 -23.68371008255624 -23.689285 0.002787458721881464 0.0009201854861706928 0.0008900134830439369 1.081370451823491e-05
40 2 -23.68346034111465 -23.689768 0.0031538294426756153 0.0011184689790848885 0.0010802490453594485 1.561262987089111e-05
41 2 -23.682260284222934 -23.68968 0.0037098578885323974 0.0009056805320988055 0.0008680034562143172 1.2942258416937018e-05
42 2 -23.682615253340405 -23.690074 0.00372937332979717 0.0014343132328015424 0.001373818765339883 2.364310381992004e-05
43 2 -23.684711203370252 -23.688108 0.001698398314873728 0.0006578004798598957 0.0006336134468270066 7.710525098436863e-06
44 2 -23.684069319466207 -23.689241 0.0025858402668959 0.0009210090547512481 0.0008880101350772974 1.1437392933510076e-05
45 2 -23.683864034274844 -23.68952 0.002827982862578793 0.0009167488426013654 0.0008860011286674525 1.0705797625711324e-05
46 2 -23.685263331476023 -23.686278 0.0005073342619894561 0.0006658873000284248 0.0006406777661195993 8.36856655526146e-06
47 2 -23.676313172278014 -23.690097 0.006891913860993526 0.0008723081534958789 0.0008410160521654744 1.0770083358680308e-05
48 2 -23.678370717636533 -23.690811 0.0062201411817337515 0.00087996871231705 0.0008500070587942196 1.0563636235298751e-05
49 2 -23.679834898447996 -23.690266 0.005215550776002331 0.0010902204317072691 0.0010443227470470994 1.8746535737966796e-05
50 2 -23.682115571261853 -23.690597 0.004240714369073473 0.0011040891234378606 0.0010508330029076933 2.1742364116554287e-05
51 2 -23.680523087809817 -23.690673 0.005074956095091565 0.000630183983196947 0.0006038907185907066 7.629835036137716e-06
52 2 -23.681873678464335 -23.690551 0.004338660767832181 0.0009009015562315082 0.0008590064027700842 1.4407738034192931e-05
53 2 -23.681933670436827 -23.690693 0.0043796647815863565 0.0008999859751191855 0.00085901105930017 1.4706469899991164e-05
54 2 -23.680990770766776 -23.69021 0.004609614616612134 0.0008986014376733373 0.0008730051546239576 9.195531992534934e-06
55 2 -23.684282362261186 -23.688943 0.002330318869406156 0.0009218654011869684 0.0008800306812833288 1.5750861187965402e-05
56 2 -23.678442500583806 -23.690136 0.00584674970809651 0.0006229280885208375 0.0005939966329870902 8.16500755219794e-06
57 2 -23.684959166142942 -23.687444 0.0012424169285285558 0.0009334481707504335 0.0009030592450110901 1.2459661479063363e-05
58 2 -23.683650087849102 -23.689801 0.0030754560754484572 0.0009146886860184622 0.0008740011441640107 1.3790679929593067e-05
59 2 -23.681502954592776 -23.690408 0.004452522703612516 8.676767994163874e-07 0 3.2406803481183945e-07
60 2 -23.6811769895625 -23.690362 0.004592505218750986 0.0006335685053149941 0.0006067503605272931 9.1516472532463e-06
61 2 -23.672313219347465 -23.688881 0.00828389032626653 0.0008552029623089581 0.000825005454527423 1.060295798841738e-05
62 2 -23.679154318274833 -23.690515 0.005680340862584288 0.001532433686361262 0.0014757797938717012 2.0299661567744407e-05
63 2 -23.677886527480794 -23.690551 0.006332236259602553 0.0006218059544126723 0.000599659903612039 7.059369489859501e-06
64 2 -23.68318177659328 -23.689487 0.0031526117033600087 0.0006460132823821006 0.0006194384553771262 7.30653778605412e-06
65 2 -23.6834243250035 -23.68986 0.003217837498249665 0.0009128387020651665 0.0008860124152629014 1.006332021289275e-05
66 2 -23.683795899205407 -23.689288 0.0027460503972971395 0.0014501415529225951 0.0013964791441335596 1.634580133285587e-05
67 2 -23.677026792887027 -23.690457 0.0067151035564858574 0.000617709466433826 0.000593983164744591 6.846257631708582e-06
68 2 -23.67554712059274 -23.689792 0.00712243970363069 0.0008684321335906783 0.0008340587509282545 1.3708588448357538e-05
69 2 -23.675858694077434 -23.690006 0.007073652961283372 0.0006135944919266407 0.0005897694464788762 7.837786877064783e-06
70 2 -23.677758808338936 -23.690571 0.0064060958305312 0.000619749880010558 0.0005939781140749213 7.168262259739757e-06
71 2 -23.68271900062502 -23.690213 0.003746999687489705 0.0011105542712354871 0.0010843154522554772 1.071520675602834e-05
72 2 -23.678725752531676 -23.690617 0.005945623734161742 0.0006240186397231573 0.000602468256425183 6.387201051687894e-06
73 2 -23.6823343523215 -23.689761 0.003713323839249938 0.0009081453907729703 0.0008790688255193674 1.17661282848485e-05
74 2 -23.676752401328642 -23.69027 0.00675879933567991 7.176913967914656e-07 0 2.125744118309751e-07
75 2 -23.681665763472107 -23.690599 0.004466618263945676 0.0006366113374537021 0.0006137752031485143 6.34150373901385e-06
76 2 -23.679997158979795 -23.69061 0.005306420510102328 9.682990002170523e-07 0 3.95249540060385e-07
77 2 -23.680105354386843 -23.690603 0.005248822806578346 0.0008909316186869353 0.0008590331774733733 1.2098382218456877e-05
78 2 -23.684906304131438 -23.687908 0.0015008479342810688 0.0009326791316015999 0.0009010105437784844 1.1591748673966109e-05
79 2 -23.679528470423108 -23.690688 0.005579764788446795 0.0008876851828652745 0.0008470064934816027 1.3731786829717337e-05
80 2 -23.68317941069559 -23.689988 0.003404294652204598 0.0006441846351874292 0.0006194465271514563 7.196142513802552e-06
81 2 -23.683237678843675 -23.689613 0.0031876605781633316 0.0009115392618549116 0.0008740732234773012 1.4947897712156032e-05
82 2 -23.681832361620565 -23.690678 0.004422819189716876 0.0006364078268921324 0.000612375701673409 7.224857740084152e-06
83 2 -23.68198086909499 -23.69017 0.004094565452504639 0.0009027683599124537 0.0008750051428420292 9.384208209039902e-06
84 2 -23.68485188619143 -23.687892 0.0015200569042850276 0.0011405066773943766 0.0011120701416727273 1.1609333386215307e-05
85 2 -23.682730047869796 -23.690132 0.0037009760651010026 0.0009071538278852567 0.0008680184329840007 1.454415554481392e-05
86 2 -23.68019960463501 -23.690843 0.005321697682495241 0.0006294962247976172 0.0006081134762525825 5.673200481092262e-06
87 2 -23.67959883193301 -23.690598 0.005499584033495708 0.0012573990137831293 0.0012176748334428202 1.196245872822813e-05
88 2 -23.67871455060811 -23.690656 0.005970724695945506 0.0006241805676574821 0.0006024765555604633 6.89506605025823e-06
89 2 -23.678868845521063 -23.690254 0.005692577239468477 0.0010830560554754736 0.0010434960469498675 1.615531856340203e-05
90 2 -23.679636012466986 -23.690694 0.005528993766507284 0.0006263875538931059 0.0006010740387007244 7.903535474889229e-06
91 2 -23.68204319954563 -23.690097 0.004026900227184882 0.0009027574345069849 0.0008730234819293235 1.1234808000221724e-05
92 2 -23.684779030705666 -23.688402 0.00181148464716685 0.0006565952392739548 0.0006321803540129985 7.524678375019673e-06
93 2 -23.684267663766803 -23.688669 0.002200668116598692 0.0011318841038453823 0.0010924742559895863 1.608896485559204e-05
94 2 -23.68019582698904 -23.690538 0.005171086505480815 0.0008909214342622286 0.0008610145178799253 1.0067268763793119e-05
95 2 -23.68291967638672 -23.689722 0.003401161806639408 0.0006455663966153892 0.0006251287867311823 7.046462616052822e-06
96 2 -23.678972792236834 -23.690581 0.0058041038815837 7.44074397512686e-07 0 2.3516678623996165e-07
97 2 -23.684102154519017 -23.688755 0.0023264227404915516 0.0006510215391343523 0.0006251143895320279 8.03069497900803e-06
98 2 -23.67369768937527 -23.689312 0.00780715531236531 0.0008603704973777361 0.0008290597083443387 1.2755092983300004e-05
99 2 -23.684908080567226 -23.687388 0.0012399597163863518 0.0011442489178640478 0.0011202374748239769 9.804223325476541e-06
100 2 -23.681765120855932 -23.690664 0.004449439572034919 0.0006357549971802379 0.000610940258945177 6.039081009439518e-06
101 2 -23.6745253582953 -23.68941 0.007442320852350193 0.0006109707423746426 0.0005883553348105209 7.479342931729864e-06
102 2 -23.683232527615328 -23.690035 0.0034012361923370094 0.0009114851156254112 0.0008810062428836699 1.0600379072105804e-05
103 2 -23.67586856725561 -23.690015 0.007073216372194935 0.0008691580474993151 0.0008450195264016091 9.413574038666883e-06
104 2 -23.678580559558053 -23.690752 0.006085720220973201 0.0006235473996879205 0.0005996415596004001 6.797601023185525e-06
105 2 -23.682994318122617 -23.689825 0.0034153409386910027 0.0009121092564697617 0.0008800215906442294 1.1017204496550302e-05
106 2 -23.67878042409545 -23.690562 0.005890787952274934 0.0008835102788015779 0.0008560011682235019 9.575573824772974e-06
107 2 -23.67876249871482 -23.690622 0.005929750642589937 0.0008821088565372046 0.000839001787840765 1.484153955424021e-05
108 2 -23.684361396239332 -23.688764 0.002201301880333517 0.0009237282472029886 0.0008910185183260783 1.209460304379537e-05
109 2 -23.683424088479143 -23.690011 0.0032934557604278325 0.0006455203504159495 0.000619428769109088 6.989024141676342e-06
110 2 -23.68477972122944 -23.687696 0.001458139385279722 0.0011417974177311717 0.0010875899962761704 2.2136532345396842e-05
111 2 -23.67979745617854 -23.691019 0.005610771910729895 0.000887459363306114 0.0008540035128733372 1.1308579093762881e-05
112 2 -23.684417341338246 -23.689025 0.0023038293308772495 6.714174564362815e-07 0 2.6447613296779723e-07
113 2 -23.682105456232748 -23.689952 0.003923271883627066 7.375812186628418e-07 0 2.87710106419197e-07
114 2 -23.679373421149208 -23.69061 0.005618289425395773 0.0008858347656861378 0.0008580011655003739 9.722682391328244e-06
115 2 -23.681010184475962 -23.690595 0.004792407762018058 0.0008941992404822814 0.0008680069124148724 9.370871691178886e-06
116 2 -23.677454858831375 -23.690231 0.006388070584312899 0.0006184384218933036 0.0005925892337867774 8.312416917572188e-06
117 2 -23.678114521064945 -23.690469 0.006177239467527684 0.000878804665300108 0.0008500294112558695 1.1352892577467653e-05
118 2 -23.682809722940426 -23.690482 0.0038361385297864814 0.0009064558998578736 0.0008740102974221756 1.1795188787344284e-05
119 2 -23.674450464355935 -23.689613 0.007581267822033055 0.0008635816767330972 0.0008320192305469868 1.1873611117183618e-05
120 2 -23.68503233996722 -23.687426 0.001196830016390038 0.0011440058800894035 0.0010957773496472721 1.970496565956022e-05
121 2 -23.683041229840306 -23.689562 0.003260385079846273 0.000646416626521923 0.0006265237425668717 6.301725390005497e-06
122 2 -23.681364260802106 -23.6904 0.004517869598947399 4.2678955103345556e-07 0 1.7302665656744715e-07
123 2 -23.678449205380996 -23.690561 0.00605589730950129 0.0006225017999235374 0.0005982273815197696 6.582395658679646e-06
124 2 -23.672940099731584 -23.689107 0.008083450134208192 0.0008575379655353367 0.0008180073349304395 1.3916026213073303e-05
125 2 -23.68125436286827 -23.690145 0.004445318565865719 0.0008995456421252973 0.0008740766556772925 1.0851089962563835e-05
126 2 -23.677795566877222 -23.690482 0.006343216561388587 0.0006205800343154262 0.0005939983164959308 8.129410538415218e-06
127 2 -23.68320022575128 -23.689864 0.003331887124360833 0.0009128887457721185 0.0008860124152629013 9.977733949510669e-06
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.68355043 -23.689367 0.002908287077 0.0006476690589 0.0006222748589 7.47320277e-06
29 2 -23.68283125 -23.689888 0.003528374525 0.0006432761424 0.0006166052222 7.127120199e-06
30 2 -23.68295261 -23.689996 0.003521692964 0.0009101925682 0.0008810425642 1.137157014e-05
31 2 -23.68109879 -23.690957 0.004929107244 1.042565939e-06 0 4.159514903e-07
32 2 -23.67921706 -23.690521 0.005651971446 0.0006251577896 0.0005982273815 7.343256664e-06
33 2 -23.67787458 -23.69038 0.006252708302 0.0006209549804 0.0005925723585 7.86752001e-06
34 2 -23.68417046 -23.689202 0.002515770557 0.000651053314 0.0006279363025 6.902839008e-06
35 2 -23.68171423 -23.690482 0.004383886397 0.0009007678996 0.0008640138888 1.283008503e-05
36 2 -23.68302843 -23.689902 0.003436785261 0.0006422803125 0.0006152154094 8.36679277e-06
37 2 -23.68065709 -23.690563 0.004952955666 0.0006308861577 0.0006038725031 7.233699895e-06
38 2 -23.68339393 -23.690207 0.003406537018 0.00111638492 0.00107369735 1.742886827e-05
39 2 -23.68371008 -23.689285 0.002787458722 0.0009201854862 0.000890013483 1.081370452e-05
40 2 -23.68346034 -23.689768 0.003153829443 0.001118468979 0.001080249045 1.561262987e-05
41 2 -23.68226028 -23.68968 0.003709857889 0.0009056805321 0.0008680034562 1.294225842e-05
42 2 -23.68261525 -23.690074 0.00372937333 0.001434313233 0.001373818765 2.364310382e-05
43 2 -23.6847112 -23.688108 0.001698398315 0.0006578004799 0.0006336134468 7.710525098e-06
44 2 -23.68406932 -23.689241 0.002585840267 0.0009210090548 0.0008880101351 1.143739293e-05
45 2 -23.68386403 -23.68952 0.002827982863 0.0009167488426 0.0008860011287 1.070579763e-05
46 2 -23.68526333 -23.686278 0.000507334262 0.0006658873 0.0006406777661 8.368566555e-06
47 2 -23.67631317 -23.690097 0.006891913861 0.0008723081535 0.0008410160522 1.077008336e-05
48 2 -23.67837072 -23.690811 0.006220141182 0.0008799687123 0.0008500070588 1.056363624e-05
49 2 -23.6798349 -23.690266 0.005215550776 0.001090220432 0.001044322747 1.874653574e-05
50 2 -23.68211557 -23.690597 0.004240714369 0.001104089123 0.001050833003 2.174236412e-05
51 2 -23.68052309 -23.690673 0.005074956095 0.0006301839832 0.0006038907186 7.629835036e-06
52 2 -23.68187368 -23.690551 0.004338660768 0.0009009015562 0.0008590064028 1.440773803e-05
53 2 -23.68193367 -23.690693 0.004379664782 0.0008999859751 0.0008590110593 1.47064699e-05
54 2 -23.68099077 -23.69021 0.004609614617 0.0008986014377 0.0008730051546 9.195531993e-06
55 2 -23.68428236 -23.688943 0.002330318869 0.0009218654012 0.0008800306813 1.575086119e-05
56 2 -23.6784425 -23.690136 0.005846749708 0.0006229280885 0.000593996633 8.165007552e-06
57 2 -23.68495917 -23.687444 0.001242416929 0.0009334481708 0.000903059245 1.245966148e-05
58 2 -23.68365009 -23.689801 0.003075456075 0.000914688686 0.0008740011442 1.379067993e-05
59 2 -23.68150295 -23.690408 0.004452522704 8.676767994e-07 0 3.240680348e-07
60 2 -23.68117699 -23.690362 0.004592505219 0.0006335685053 0.0006067503605 9.151647253e-06
61 2 -23.67231322 -23.688881 0.008283890326 0.0008552029623 0.0008250054545 1.060295799e-05
62 2 -23.67915432 -23.690515 0.005680340863 0.001532433686 0.001475779794 2.029966157e-05
63 2 -23.67788653 -23.690551 0.00633223626 0.0006218059544 0.0005996599036 7.05936949e-06
64 2 -23.68318178 -23.689487 0.003152611703 0.0006460132824 0.0006194384554 7.306537786e-06
65 2 -23.68342433 -23.68986 0.003217837498 0.0009128387021 0.0008860124153 1.006332021e-05
66 2 -23.6837959 -23.689288 0.002746050397 0.001450141553 0.001396479144 1.634580133e-05
67 2 -23.67702679 -23.690457 0.006715103556 0.0006177094664 0.0005939831647 6.846257632e-06
68 2 -23.67554712 -23.689792 0.007122439704 0.0008684321336 0.0008340587509 1.370858845e-05
69 2 -23.67585869 -23.690006 0.007073652961 0.0006135944919 0.0005897694465 7.837786877e-06
70 2 -23.67775881 -23.690571 0.006406095831 0.00061974988 0.0005939781141 7.16826226e-06
71 2 -23.682719 -23.690213 0.003746999687 0.001110554271 0.001084315452 1.071520676e-05
72 2 -23.67872575 -23.690617 0.005945623734 0.0006240186397 0.0006024682564 6.387201052e-06
73 2 -23.68233435 -23.689761 0.003713323839 0.0009081453908 0.0008790688255 1.176612828e-05
74 2 -23.6767524 -23.69027 0.006758799336 7.176913968e-07 0 2.125744118e-07
75 2 -23.68166576 -23.690599 0.004466618264 0.0006366113375 0.0006137752031 6.341503739e-06
76 2 -23.67999716 -23.69061 0.00530642051 9.682990002e-07 0 3.952495401e-07
77 2 -23.68010535 -23.690603 0.005248822807 0.0008909316187 0.0008590331775 1.209838222e-05
78 2 -23.6849063 -23.687908 0.001500847934 0.0009326791316 0.0009010105438 1.159174867e-05
79 2 -23.67952847 -23.690688 0.005579764788 0.0008876851829 0.0008470064935 1.373178683e-05
80 2 -23.68317941 -23.689988 0.003404294652 0.0006441846352 0.0006194465272 7.196142514e-06
81 2 -23.68323768 -23.689613 0.003187660578 0.0009115392619 0.0008740732235 1.494789771e-05
82 2 -23.68183236 -23.690678 0.00442281919 0.0006364078269 0.0006123757017 7.22485774e-06
83 2 -23.68198087 -23.69017 0.004094565453 0.0009027683599 0.0008750051428 9.384208209e-06
84 2 -23.68485189 -23.687892 0.001520056904 0.001140506677 0.001112070142 1.160933339e-05
85 2 -23.68273005 -23.690132 0.003700976065 0.0009071538279 0.000868018433 1.454415554e-05
86 2 -23.6801996 -23.690843 0.005321697682 0.0006294962248 0.0006081134763 5.673200481e-06
87 2 -23.67959883 -23.690598 0.005499584033 0.001257399014 0.001217674833 1.196245873e-05
88 2 -23.67871455 -23.690656 0.005970724696 0.0006241805677 0.0006024765556 6.89506605e-06
89 2 -23.67886885 -23.690254 0.005692577239 0.001083056055 0.001043496047 1.615531856e-05
90 2 -23.67963601 -23.690694 0.005528993767 0.0006263875539 0.0006010740387 7.903535475e-06
91 2 -23.6820432 -23.690097 0.004026900227 0.0009027574345 0.0008730234819 1.1234808e-05
92 2 -23.68477903 -23.688402 0.001811484647 0.0006565952393 0.000632180354 7.524678375e-06
93 2 -23.68426766 -23.688669 0.002200668117 0.001131884104 0.001092474256 1.608896486e-05
94 2 -23.68019583 -23.690538 0.005171086505 0.0008909214343 0.0008610145179 1.006726876e-05
95 2 -23.68291968 -23.689722 0.003401161807 0.0006455663966 0.0006251287867 7.046462616e-06
96 2 -23.67897279 -23.690581 0.005804103882 7.440743975e-07 0 2.351667862e-07
97 2 -23.68410215 -23.688755 0.00232642274 0.0006510215391 0.0006251143895 8.030694979e-06
98 2 -23.67369769 -23.689312 0.007807155312 0.0008603704974 0.0008290597083 1.275509298e-05
99 2 -23.68490808 -23.687388 0.001239959716 0.001144248918 0.001120237475 9.804223325e-06
100 2 -23.68176512 -23.690664 0.004449439572 0.0006357549972 0.0006109402589 6.039081009e-06
101 2 -23.67452536 -23.68941 0.007442320852 0.0006109707424 0.0005883553348 7.479342932e-06
102 2 -23.68323253 -23.690035 0.003401236192 0.0009114851156 0.0008810062429 1.060037907e-05
103 2 -23.67586857 -23.690015 0.007073216372 0.0008691580475 0.0008450195264 9.413574039e-06
104 2 -23.67858056 -23.690752 0.006085720221 0.0006235473997 0.0005996415596 6.797601023e-06
105 2 -23.68299432 -23.689825 0.003415340939 0.0009121092565 0.0008800215906 1.10172045e-05
106 2 -23.67878042 -23.690562 0.005890787952 0.0008835102788 0.0008560011682 9.575573825e-06
107 2 -23.6787625 -23.690622 0.005929750643 0.0008821088565 0.0008390017878 1.484153955e-05
108 2 -23.6843614 -23.688764 0.00220130188 0.0009237282472 0.0008910185183 1.209460304e-05
109 2 -23.68342409 -23.690011 0.00329345576 0.0006455203504 0.0006194287691 6.989024142e-06
110 2 -23.68477972 -23.687696 0.001458139385 0.001141797418 0.001087589996 2.213653235e-05
111 2 -23.67979746 -23.691019 0.005610771911 0.0008874593633 0.0008540035129 1.130857909e-05
112 2 -23.68441734 -23.689025 0.002303829331 6.714174564e-07 0 2.64476133e-07
113 2 -23.68210546 -23.689952 0.003923271884 7.375812187e-07 0 2.877101064e-07
114 2 -23.67937342 -23.69061 0.005618289425 0.0008858347657 0.0008580011655 9.722682391e-06
115 2 -23.68101018 -23.690595 0.004792407762 0.0008941992405 0.0008680069124 9.370871691e-06
116 2 -23.67745486 -23.690231 0.006388070584 0.0006184384219 0.0005925892338 8.312416918e-06
117 2 -23.67811452 -23.690469 0.006177239468 0.0008788046653 0.0008500294113 1.135289258e-05
118 2 -23.68280972 -23.690482 0.00383613853 0.0009064558999 0.0008740102974 1.179518879e-05
119 2 -23.67445046 -23.689613 0.007581267822 0.0008635816767 0.0008320192305 1.187361112e-05
120 2 -23.68503234 -23.687426 0.001196830016 0.00114400588 0.00109577735 1.970496566e-05
121 2 -23.68304123 -23.689562 0.00326038508 0.0006464166265 0.0006265237426 6.30172539e-06
122 2 -23.68136426 -23.6904 0.004517869599 4.26789551e-07 0 1.730266566e-07
123 2 -23.67844921 -23.690561 0.00605589731 0.0006225017999 0.0005982273815 6.582395659e-06
124 2 -23.6729401 -23.689107 0.008083450134 0.0008575379655 0.0008180073349 1.391602621e-05
125 2 -23.68125436 -23.690145 0.004445318566 0.0008995456421 0.0008740766557 1.085108996e-05
126 2 -23.67779557 -23.690482 0.006343216561 0.0006205800343 0.0005939983165 8.129410538e-06
127 2 -23.68320023 -23.689864 0.003331887124 0.0009128887458 0.0008860124153 9.97773395e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.44941937885655 -46.437936 0.0028708447141365667 0.0007059505112326787 0.0012659494460680492 0.00015753512118556006
129 4 -46.45314527740559 -46.438504 0.003660319351396879 0.0007168985658492877 0.0014925494966666934 0.00020422649056262801
130 4 -46.44682076258373 -46.436378 0.0026106906459322232 0.00048609813308345264 0.0008105923759819111 0.00011091932963905401
131 4 -46.4535537865072 -46.441551 0.003000696626800803 0.0008594099426657951 0.0012836751925623551 0.00012412472732441972
132 4 -46.42401968287679 -46.416957 0.001765670719198198 0.000745166218374857 0.0011861458594962088 0.00012127805586020797
133 4 -46.4507550532417 -46.440495 0.002565013310425357 0.0007246800403739816 0.001212440514004708 0.00011294088261732326
134 4 -46.450102231278855 -46.437972 0.003032557819713233 0.0011124126198359756 0.0023582264522305743 0.0003178539174438232
135 4 -46.46241820894681 -46.44586 0.0041395522367011495 0.0010738118265656725 0.0020339498518891753 0.00027141509279341006
136 4 -46.447395590373304 -46.435744 0.002912897593326136 0.0008366669237696503 0.0016908494906407252 0.0002714270238725299
137 4 -46.45234519523612 -46.438209 0.003534048809029855 0.0007011638116875919 0.0011600499989224602 0.00011030104402579195
138 4 -46.43639519914056 -46.42629 0.0025262997851402957 0.0004829889560626343 0.0005297018029042378 1.4969276197625142e-05
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198 4 -46.465703400780754 -46.449806 0.003974350195187881 0.0009395124110562259 0.002135055034419488 0.0003147147500518221
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210 4 -46.453581016871176 -46.4397 0.003470254217793567 0.0006954516199672408 0.0012041744059728225 0.00011613050956402969
211 4 -46.4481560607857 -46.436374 0.0029455151964246085 0.0007321360076183622 0.0014616565944160756 0.00022875618674727725
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218 4 -46.43457247582504 -46.42286 0.0029281189562606613 0.00049667016780114 0.0007365242697969973 7.580604737469789e-05
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227 4 -46.453714726037816 -46.438916 0.0036996815094543223 0.0006927906701472694 0.0016508785539826967 0.00021608412430474357
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.44941938 -46.437936 0.002870844714 0.0007059505112 0.001265949446 0.0001575351212
129 4 -46.45314528 -46.438504 0.003660319351 0.0007168985658 0.001492549497 0.0002042264906
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138 4 -46.4363952 -46.42629 0.002526299785 0.0004829889561 0.0005297018029 1.49692762e-05
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150 4 -46.44914734 -46.436613 0.003133584601 0.0004829935575 0.0005321240457 3.906904218e-05
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157 4 -46.45276249 -46.442107 0.002663872453 0.0005069910783 0.0006020930161 3.205203869e-05
158 4 -46.44683257 -46.434432 0.003100143363 0.0008347024775 0.001092982159 9.517247833e-05
159 4 -46.45030335 -46.436308 0.00349883757 0.0009913871314 0.001839150891 0.0002491233006
160 4 -46.43241704 -46.423938 0.002119761014 0.0007728067972 0.001463463016 0.0001991772453
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162 4 -46.43547575 -46.4269 0.002143937442 0.001005360451 0.001845719914 0.0002452373935
163 4 -46.43185012 -46.421142 0.002677029551 0.0009126886631 0.001309150106 9.422144882e-05
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165 4 -46.4409267 -46.429408 0.002879674543 0.0007160453837 0.001068327665 9.398920625e-05
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169 4 -46.43606533 -46.428287 0.001944581792 0.001032677545 0.001277000392 7.062829592e-05
170 4 -46.43233196 -46.424584 0.001936989438 0.0005466185654 0.0008032957114 5.904556271e-05
171 4 -46.41876088 -46.413045 0.001428968783 0.0008981113409 0.001248322074 7.402047808e-05
172 4 -46.4459263 -46.436994 0.002233075832 0.0008463264405 0.001331939188 0.000169294506
173 4 -46.45734621 -46.443604 0.003435551665 0.0007005851478 0.001177046303 0.000122993746
174 4 -46.45312683 -46.439718 0.003352206859 6.681200743e-07 0 1.773821423e-07
175 4 -46.4491848 -46.435527 0.003414449036 0.0008657925423 0.0009338393866 5.636202208e-05
176 4 -46.44514188 -46.434787 0.002588718997 0.0008849577329 0.00117329195 7.007852071e-05
177 4 -46.4478512 -46.434929 0.003230550348 0.001002499955 0.001349491756 8.897716431e-05
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180 4 -46.43879791 -46.428937 0.002465228659 0.0008989419111 0.001286352984 0.0001091979516
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184 4 -46.45257082 -46.438799 0.003442953802 0.0006854672623 0.0008186940821 3.693276644e-05
185 4 -46.45476657 -46.441993 0.003193391548 0.0007001708831 0.001887735151 0.0002673183595
186 4 -46.44945545 -46.439033 0.002605611772 0.0006781466134 0.000821568013 5.231575791e-05
187 4 -46.44853154 -46.436967 0.002891134369 0.0008575232973 0.001482323514 0.0001809139949
188 4 -46.43754325 -46.427245 0.002574562731 0.0008765266323 0.001293885621 0.0001015395305
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192 4 -46.45902579 -46.446044 0.003245446265 0.0006819062221 0.001305329077 0.0001405507733
193 4 -46.44720763 -46.434472 0.003183906645 0.0007033250293 0.0008323340675 6.714689661e-05
194 4 -46.45647748 -46.44458 0.002974368902 0.0004969728999 0.0009744208536 8.595927165e-05
195 4 -46.45401292 -46.441776 0.003059228951 0.0008612512046 0.001339231869 0.0001399814378
196 4 -46.44930185 -46.436389 0.003228213202 0.001003477061 0.001786741168 0.0002041191568
197 4 -46.4598619 -46.446416 0.003361473913 0.0004885941609 0.0006588778339 6.598253783e-05
198 4 -46.4657034 -46.449806 0.003974350195 0.0009395124111 0.002135055034 0.0003147147501
199 4 -46.43461847 -46.427189 0.00185736633 0.0007681988529 0.001050788276 7.240029747e-05
200 4 -46.43616012 -46.427857 0.002075781158 0.0007642483632 0.001487666629 0.0001834035132
201 4 -46.45574261 -46.44004 0.003925651296 0.0005000785447 0.000757202747 5.818590202e-05
202 4 -46.44835283 -46.437214 0.00278470641 0.0007072954144 0.001505586265 0.0001800441774
203 4 -46.43161552 -46.422628 0.002246880301 0.0007344705992 0.001601713458 0.0002616141502
204 4 -46.45731095 -46.443535 0.003443986852 0.0009771773423 0.001590304373 0.0001702045862
205 4 -46.45140866 -46.439922 0.002871664526 0.0008658041851 0.001530493385 0.000153644901
206 4 -46.44956963 -46.437675 0.002973656956 0.001119442303 0.002440246094 0.0004076005107
207 4 -46.45838298 -46.445558 0.003206244163 0.0006753640388 0.00113392416 0.000120243411
208 4 -46.45126804 -46.439106 0.003040510561 0.0009894135815 0.001830731002 0.00024633504
209 4 -46.45824711 -46.443073 0.003793527003 0.0004749402913 0.0005766870902 2.881139722e-05
210 4 -46.45358102 -46.4397 0.003470254218 0.00069545162 0.001204174406 0.0001161305096
211 4 -46.44815606 -46.436374 0.002945515196 0.0007321360076 0.001461656594 0.0002287561867
212 4 -46.43662352 -46.426557 0.002516629884 0.0007296579876 0.001359624213 0.0001256702463
213 4 -46.44481234 -46.434009 0.002700835318 0.00086766309 0.001391131194 0.0001548295712
214 4 -46.44728685 -46.436262 0.002756211972 0.001112453199 0.002503347159 0.0003218078105
215 4 -46.44409607 -46.434505 0.002397768138 0.0008656176977 0.001041637173 5.025622992e-05
216 4 -46.45092746 -46.438768 0.003039863838 0.0008453593728 0.001098285027 8.722900806e-05
217 4 -46.45107994 -46.440254 0.002706483765 0.00048824859 0.0006069892915 5.841297864e-05
218 4 -46.43457248 -46.42286 0.002928118956 0.0004966701678 0.0007365242698 7.580604737e-05
219 4 -46.42603852 -46.418078 0.001990131043 0.001048972475 0.002028412187 0.0002481860754
220 4 -46.45342317 -46.440513 0.003227542873 0.0006995827556 0.001158189967 0.0001378524601
221 4 -46.41575494 -46.409824 0.001482734399 0.0007527977982 0.001759573812 0.0002392919037
222 4 -46.45492584 -46.440329 0.003649209484 0.0005005573413 0.0009534044263 0.000106929913
223 4 -46.44997363 -46.43773 0.003060908537 0.0006817503175 0.000926180328 7.406594265e-05
224 4 -46.42531399 -46.416525 0.002197246523 0.0005574123984 0.0007573664899 5.99908419e-05
225 4 -46.45383419 -46.440293 0.003385297073 0.0006952778568 0.0007725386722 1.896791195e-05
226 4 -46.45276775 -46.43839 0.003594438223 0.0005074067277 0.0005612022808 1.704850124e-05
227 4 -46.45371473 -46.438916 0.003699681509 0.0006927906701 0.001650878554 0.0002160841243
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.7394482641272 -279.068761 0.013721363994700178 2.284609699944613 1.7563531607236627 0.047510252222211787
229 24 -279.9014792191781 -279.784296 0.004882634132421515 0.9481136446472622 0.9057668890923312 0.02409144944865897
230 24 -279.9930345866255 -279.901657 0.0038073994427302673 0.27939758967002526 0.0015659463592345684 0.011278222106723712
231 24 -279.632545226909 -279.584238 0.0020128011212060906 1.5733816486747945 1.0355722476061242 0.05514579597642851
232 24 -279.90148166610373 -279.784283 0.004883277754321587 0.9481032749229742 0.905639618850677 0.02412042536440555
233 24 -279.1808012499858 -279.302158 0.005056531250592873 2.3891188310718015 1.77196513720784 0.06278114776231734
234 24 -279.58906859374673 -279.55564 0.0013928580727811852 1.9510647864615391 1.4056265063522388 0.053729155543212795
235 24 -279.01008912227275 -279.246939 0.00986874490530217 1.5761033565987137 0.48139641510505654 0.08186316533504932
236 24 -279.180805223264 -279.302157 0.005056324030668691 2.3891166582979673 1.7719533466996242 0.06278160947039779
237 24 -279.010237550983 -279.246935 0.009862393709042294 1.5752856730208205 0.4809484797522494 0.08192552372310674
238 24 -279.99300016852726 -279.896025 0.004040632021968804 0.2807267797813188 0.010605498385271668 0.011260870017975419
239 24 -279.63280515076383 -279.584237 0.0020236729484940006 1.5722786889702327 1.035836120943849 0.055112236849271565
240 24 -278.86075007913513 -279.124427 0.010986538369370654 2.385274718911283 1.8095458871694858 0.06238817085539673
241 24 -279.29190591776256 -279.379366 0.003644170093226743 1.7789672531376568 0.898269270570913 0.07654340673935531
242 24 -279.2918490653305 -279.37937 0.003646705611229114 1.7789303299956392 0.8980813549985325 0.07655044296536662
243 24 -278.86074782948805 -279.124427 0.010986632104665736 2.3852742697444236 1.8095233743624317 0.06238403429642229
244 24 -279.9930345866628 -279.901657 0.0038073994442839876 0.27939758782293356 0.001570374477632644 0.011277603354436248
245 24 -279.906113934391 -279.79264 0.004728080599624225 0.8363547178209557 0.8392614851641887 0.024245212186791376
246 24 -279.9930001684902 -279.896025 0.004040632020424558 0.28072678164049 0.010602432928342438 0.011261323628011086
247 24 -278.8969699359102 -279.206496 0.012896919337075966 1.3891331821982829 0.005326518562813801 0.06646589330975798
248 24 -279.58907303106565 -279.55564 0.0013930429610695683 1.9510569003783997 1.4056318995939159 0.05372827895559917
249 24 -279.9061247389703 -279.79264 0.004728530790427972 0.8363685621980315 0.8392625707893806 0.024247523826090123
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.7394483 -279.068761 0.01372136399 2.2846097 1.756353161 0.04751025222
229 24 -279.9014792 -279.784296 0.004882634132 0.9481136446 0.9057668891 0.02409144945
230 24 -279.9930346 -279.901657 0.003807399443 0.2793975897 0.001565946359 0.01127822211
231 24 -279.6325452 -279.584238 0.002012801121 1.573381649 1.035572248 0.05514579598
232 24 -279.9014817 -279.784283 0.004883277754 0.9481032749 0.9056396189 0.02412042536
233 24 -279.1808012 -279.302158 0.005056531251 2.389118831 1.771965137 0.06278114776
234 24 -279.5890686 -279.55564 0.001392858073 1.951064786 1.405626506 0.05372915554
235 24 -279.0100891 -279.246939 0.009868744905 1.576103357 0.4813964151 0.08186316534
236 24 -279.1808052 -279.302157 0.005056324031 2.389116658 1.771953347 0.06278160947
237 24 -279.0102376 -279.246935 0.009862393709 1.575285673 0.4809484798 0.08192552372
238 24 -279.9930002 -279.896025 0.004040632022 0.2807267798 0.01060549839 0.01126087002
239 24 -279.6328052 -279.584237 0.002023672948 1.572278689 1.035836121 0.05511223685
240 24 -278.8607501 -279.124427 0.01098653837 2.385274719 1.809545887 0.06238817086
241 24 -279.2919059 -279.379366 0.003644170093 1.778967253 0.8982692706 0.07654340674
242 24 -279.2918491 -279.37937 0.003646705611 1.77893033 0.898081355 0.07655044297
243 24 -278.8607478 -279.124427 0.0109866321 2.38527427 1.809523374 0.0623840343
244 24 -279.9930346 -279.901657 0.003807399444 0.2793975878 0.001570374478 0.01127760335
245 24 -279.9061139 -279.79264 0.0047280806 0.8363547178 0.8392614852 0.02424521219
246 24 -279.9930002 -279.896025 0.00404063202 0.2807267816 0.01060243293 0.01126132363
247 24 -278.8969699 -279.206496 0.01289691934 1.389133182 0.005326518563 0.06646589331
248 24 -279.589073 -279.55564 0.001393042961 1.9510569 1.4056319 0.05372827896
249 24 -279.9061247 -279.79264 0.00472853079 0.8363685622 0.8392625708 0.02424752383
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.14502195022357 -345.175835 0.0010271016592146983 2.717319489152557 1.0573953217004513 0.13920386007750543
251 30 -346.8222185513718 -346.361714 0.015350151712393274 1.6322373460751187 1.2202849393785045 0.10106307973790722
252 30 -346.30710275031095 -345.795524 0.017052625010364864 2.436246625876663 2.112860875265572 0.11715933931519641
253 30 -344.8860137220869 -345.164602 0.00928627593043719 3.3147787594474 1.765832198707454 0.15759677454835117
254 30 -346.96761301055517 -346.593523 0.012469667018505486 1.3282251193197405 0.011488671289579136 0.0867336500851498
255 30 -346.7947214963287 -346.396186 0.013284516544289696 1.7437079249642928 0.9954683928312341 0.09785709734881007
256 30 -345.096350906998 -345.319406 0.0074351697667339066 3.7551265090865806 1.7720408520962492 0.18048991544121312
257 30 -345.64880337500813 -345.594794 0.0018003125002716538 3.4299601747601534 1.516014156909493 0.1669272517818281
258 30 -346.2857188899105 -345.98566 0.010001962997017699 2.70766559165893 1.4062522652198646 0.1355673480732933
259 30 -345.7073698345516 -345.383994 0.010779194485055162 2.4642377687027035 0.9635743079908264 0.13377912589725208
260 30 -346.9672413421238 -346.582564 0.012822578070794559 1.3289966076477433 0.012674058702720292 0.08673654736722677
261 30 -345.3320821559902 -345.452139 0.004001894800326985 4.516038353512797 2.7877194059915715 0.1519621204488193
262 30 -346.9676198368142 -346.593523 0.01246989456047345 1.3282094309719545 0.011488340001932391 0.08673288194166118
263 30 -345.5947013210415 -345.281949 0.01042507736805002 2.9241150179243016 1.8731426858085318 0.13002077677001309
264 30 -346.1583458918586 -345.928661 0.007656163061953217 3.427695978201919 2.1008744724980595 0.13299941725317038
265 30 -344.68524677262343 -345.111657 0.014213674245885008 4.88043659467334 3.3580683192526024 0.15177997034935187
266 30 -346.81494160965235 -346.367123 0.014927286988411954 1.7009938744781619 1.3357971308825305 0.10138601874574858
267 30 -346.96719130418785 -346.582565 0.012820876806262049 1.3289846806746266 0.012547437347920888 0.08673752903468834
268 30 -344.52988158734075 -344.91356 0.012789280421975491 4.310110669903826 3.4418344030629946 0.1293852010761534
269 30 -346.34821932697207 -345.836703 0.01705054423240237 2.178096014015593 1.6087691475914125 0.11778997995627043
270 30 -344.91481192932747 -344.984307 0.0023165023557510265 3.519866142301296 2.542628781803588 0.12205494188374943
271 30 -346.78546253076996 -346.393931 0.013051051025665098 1.9419773234373137 1.211680725041048 0.09899560094542968
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.145022 -345.175835 0.001027101659 2.717319489 1.057395322 0.1392038601
251 30 -346.8222186 -346.361714 0.01535015171 1.632237346 1.220284939 0.1010630797
252 30 -346.3071028 -345.795524 0.01705262501 2.436246626 2.112860875 0.1171593393
253 30 -344.8860137 -345.164602 0.00928627593 3.314778759 1.765832199 0.1575967745
254 30 -346.967613 -346.593523 0.01246966702 1.328225119 0.01148867129 0.08673365009
255 30 -346.7947215 -346.396186 0.01328451654 1.743707925 0.9954683928 0.09785709735
256 30 -345.0963509 -345.319406 0.007435169767 3.755126509 1.772040852 0.1804899154
257 30 -345.6488034 -345.594794 0.0018003125 3.429960175 1.516014157 0.1669272518
258 30 -346.2857189 -345.98566 0.010001963 2.707665592 1.406252265 0.1355673481
259 30 -345.7073698 -345.383994 0.01077919449 2.464237769 0.963574308 0.1337791259
260 30 -346.9672413 -346.582564 0.01282257807 1.328996608 0.0126740587 0.08673654737
261 30 -345.3320822 -345.452139 0.0040018948 4.516038354 2.787719406 0.1519621204
262 30 -346.9676198 -346.593523 0.01246989456 1.328209431 0.01148834 0.08673288194
263 30 -345.5947013 -345.281949 0.01042507737 2.924115018 1.873142686 0.1300207768
264 30 -346.1583459 -345.928661 0.007656163062 3.427695978 2.100874472 0.1329994173
265 30 -344.6852468 -345.111657 0.01421367425 4.880436595 3.358068319 0.1517799703
266 30 -346.8149416 -346.367123 0.01492728699 1.700993874 1.335797131 0.1013860187
267 30 -346.9671913 -346.582565 0.01282087681 1.328984681 0.01254743735 0.08673752903
268 30 -344.5298816 -344.91356 0.01278928042 4.31011067 3.441834403 0.1293852011
269 30 -346.3482193 -345.836703 0.01705054423 2.178096014 1.608769148 0.11778998
270 30 -344.9148119 -344.984307 0.002316502356 3.519866142 2.542628782 0.1220549419
271 30 -346.7854625 -346.393931 0.01305105103 1.941977323 1.211680725 0.09899560095
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.744380066727 -1105.601723 0.00857342933273003 31.159377156584174 31.398538862958276 0.5823254414048455
273 100 -1098.996343842682 -1099.673012 0.00676668157317863 34.326327479765226 32.03167217885341 0.6352150943977897
274 100 -1123.7499008420446 -1121.31506 0.024348408420446502 23.69893266768996 20.81076453205443 0.4839981393744366
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1104.74438 -1105.601723 0.008573429333 31.15937716 31.39853886 0.5823254414
273 100 -1098.996344 -1099.673012 0.006766681573 34.32632748 32.03167218 0.6352150944
274 100 -1123.749901 -1121.31506 0.02434840842 23.69893267 20.81076453 0.4839981394
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.99300045245474 -279.911828 0.0033821855189467933 0.28072705034358836 0.00275309353273731 0.011629153035598819
276 48 -551.0944516418825 -555.359452 0.088854174127448 6.531048639992601 0.003020630397781231 0.19462147973926525
277 40 -458.2093417501836 -459.216162 0.025170506245409285 5.604001977085872 5.046136400330455 0.10969248573679063
278 40 -459.8569274562127 -461.144076 0.03217871359468205 2.687848596752146 0.005582740008275506 0.08164260431300514
279 24 -279.8962710149726 -279.635146 0.01088020895719192 1.2363350278275564 1.2887998367287297 0.008642248465005645
280 30 -346.96761341214835 -346.592525 0.012502947071610985 1.3282243314109379 0.008446203407448815 0.08667751959066534
281 30 -345.8876968519375 -345.744506 0.004773028397916808 3.9916281957949242 3.1249613669778387 0.08608541917863781
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9930005 -279.911828 0.003382185519 0.2807270503 0.002753093533 0.01162915304
276 48 -551.0944516 -555.359452 0.08885417413 6.53104864 0.003020630398 0.1946214797
277 40 -458.2093418 -459.216162 0.02517050625 5.604001977 5.0461364 0.1096924857
278 40 -459.8569275 -461.144076 0.03217871359 2.687848597 0.005582740008 0.08164260431
279 24 -279.896271 -279.635146 0.01088020896 1.236335028 1.288799837 0.008642248465
280 30 -346.9676134 -346.592525 0.01250294707 1.328224331 0.008446203407 0.08667751959
281 30 -345.8876969 -345.744506 0.004773028398 3.991628196 3.124961367 0.08608541918
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818499465 -66.990732 0.06542797687566804 1.1053787779345083e-14 0 1.985101897676126e-15
283 8 -72.67688677982622 -72.957807 0.03511502752172291 2.3587285352326952e-14 0 4.096404928229565e-15
284 8 -94.20689135103319 -94.145745 0.007643293879148416 1.363328713660371e-14 0 1.7107090489852588e-15
285 8 -94.43959930707332 -94.554682 0.014385336615834632 5.886633469000236e-15 0 9.920161584169167e-16
286 8 -79.39843481246052 -79.438363 0.004991023442434184 2.8070730870328015e-14 0 3.966734348400299e-15
287 8 -69.38881649146647 -69.627817 0.02987506356669023 5.016306282382881e-15 0 7.946840523594586e-16
288 8 -83.05446756026029 -82.604907 0.056195070032536876 6.34257130730044e-15 0 9.831545300098554e-16
289 8 14.369139618131715 14.89048 0.06516754773353561 5.187645026193684e-14 0 7.984390058835e-15
290 8 -94.1337063864136 -94.367599 0.029236576698298933 1.7537393601576784e-14 0 2.4415969373601324e-15
291 8 -89.38604869773955 -89.248227 0.017227712217444235 6.851120330857e-15 0 1.038232000372119e-15
292 8 -87.49613314636248 -87.211997 0.03551701829531062 5.5837631060299306e-15 0 9.345822726825048e-16
293 8 -93.4213254203573 -93.66897 0.030955572455336977 2.5646583851599175e-15 0 4.457133859667449e-16
294 8 -8.052202006596197 -7.989166 0.007879500824524599 5.661481218376775e-14 0 8.256615154309902e-15
295 8 -85.37693467034828 -84.982834 0.049262583793534986 2.335875855917223e-15 0 3.9739623628835357e-16
296 8 -92.37316599722747 -92.536373 0.020400875346565428 1.7209008067257497e-14 0 2.421095731304964e-15
297 8 -26.571488012478817 -26.77612 0.02557899844014777 3.748250764894333e-14 0 6.455710776906485e-15
298 8 -77.9086214387588 -77.544107 0.04556430484485041 7.67607552342309e-15 0 1.0775523991609266e-15
299 8 -80.55559421459645 -80.114217 0.05517215182455715 6.121342648631331e-15 0 8.94611352590206e-16
300 8 -41.83480737672583 -42.143041 0.0385292029092712 2.897006026129993e-14 0 4.7451068276653205e-15
301 8 -91.02064652177584 -91.040671 0.0025030597780197894 4.457582182375037e-15 0 6.925160676389078e-16
302 8 -84.76860696754039 -84.499231 0.03367199594254977 3.386508626906093e-14 0 6.165713194635399e-15
303 8 -60.712306613357136 -61.825173 0.13910829833035798 8.543072030139934e-15 0 1.4896215048502508e-15
304 8 -91.58119533692843 -91.156873 0.05304029211605332 4.1341771377673124e-15 0 6.481450937299386e-16
305 8 -54.28632784615006 -54.658744 0.046552019231242525 8.613111996286292e-14 0 1.4768851772562794e-14
306 8 -72.29250987751412 -72.277255 0.0019068596892655165 1.5559231823455468e-15 0 2.362837934570076e-16
307 8 -75.14362522582594 -74.923334 0.027536403228243245 5.111650258350395e-15 0 8.95026963422992e-16
308 8 -64.41770167117421 -64.798066 0.047545541103223954 1.0273843805058096e-14 0 1.651167628550591e-15
309 8 -93.30049446898211 -93.048342 0.03151905862276294 2.1956623153577177e-14 0 3.025642345173829e-15
310 8 -63.563373795929124 -64.38702 0.10295577550886037 4.998863749425153e-15 0 7.971957873923833e-16
311 8 -88.81213089831415 -88.352871 0.05740748728926981 8.90407385212472e-15 0 1.61907524424502e-15
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.46730818 -66.990732 0.06542797688 1.105378778e-14 0 1.985101898e-15
283 8 -72.67688678 -72.957807 0.03511502752 2.358728535e-14 0 4.096404928e-15
284 8 -94.20689135 -94.145745 0.007643293879 1.363328714e-14 0 1.710709049e-15
285 8 -94.43959931 -94.554682 0.01438533662 5.886633469e-15 0 9.920161584e-16
286 8 -79.39843481 -79.438363 0.004991023442 2.807073087e-14 0 3.966734348e-15
287 8 -69.38881649 -69.627817 0.02987506357 5.016306282e-15 0 7.946840524e-16
288 8 -83.05446756 -82.604907 0.05619507003 6.342571307e-15 0 9.8315453e-16
289 8 14.36913962 14.89048 0.06516754773 5.187645026e-14 0 7.984390059e-15
290 8 -94.13370639 -94.367599 0.0292365767 1.75373936e-14 0 2.441596937e-15
291 8 -89.3860487 -89.248227 0.01722771222 6.851120331e-15 0 1.038232e-15
292 8 -87.49613315 -87.211997 0.0355170183 5.583763106e-15 0 9.345822727e-16
293 8 -93.42132542 -93.66897 0.03095557246 2.564658385e-15 0 4.45713386e-16
294 8 -8.052202007 -7.989166 0.007879500825 5.661481218e-14 0 8.256615154e-15
295 8 -85.37693467 -84.982834 0.04926258379 2.335875856e-15 0 3.973962363e-16
296 8 -92.373166 -92.536373 0.02040087535 1.720900807e-14 0 2.421095731e-15
297 8 -26.57148801 -26.77612 0.02557899844 3.748250765e-14 0 6.455710777e-15
298 8 -77.90862144 -77.544107 0.04556430484 7.676075523e-15 0 1.077552399e-15
299 8 -80.55559421 -80.114217 0.05517215182 6.121342649e-15 0 8.946113526e-16
300 8 -41.83480738 -42.143041 0.03852920291 2.897006026e-14 0 4.745106828e-15
301 8 -91.02064652 -91.040671 0.002503059778 4.457582182e-15 0 6.925160676e-16
302 8 -84.76860697 -84.499231 0.03367199594 3.386508627e-14 0 6.165713195e-15
303 8 -60.71230661 -61.825173 0.1391082983 8.54307203e-15 0 1.489621505e-15
304 8 -91.58119534 -91.156873 0.05304029212 4.134177138e-15 0 6.481450937e-16
305 8 -54.28632785 -54.658744 0.04655201923 8.613111996e-14 0 1.476885177e-14
306 8 -72.29250988 -72.277255 0.001906859689 1.555923182e-15 0 2.362837935e-16
307 8 -75.14362523 -74.923334 0.02753640323 5.111650258e-15 0 8.950269634e-16
308 8 -64.41770167 -64.798066 0.0475455411 1.027384381e-14 0 1.651167629e-15
309 8 -93.30049447 -93.048342 0.03151905862 2.195662315e-14 0 3.025642345e-15
310 8 -63.5633738 -64.38702 0.1029557755 4.998863749e-15 0 7.971957874e-16
311 8 -88.8121309 -88.352871 0.05740748729 8.904073852e-15 0 1.619075244e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.38921524075742 -16.763625 0.18720487962129084 7.83081154346659e-16 0 2.9605947323337506e-16
313 2 16.196246484565915 16.314145 0.058949257717042514 9.053111181922929e-14 0 3.598336906218691e-14
314 2 -21.242304449049605 -21.209071 0.016616724524801896 1.7549836550981734e-15 0 5.643639365169443e-16
315 2 -15.805603049636694 -15.780524 0.012539524818347303 1.945561094872198e-14 0 7.318075543697825e-15
316 2 -19.055415658752654 -19.002205 0.02660532937632709 5.597140480009362e-15 0 1.6849042449789402e-15
317 2 -22.67415824410836 -22.620568 0.02679512205418 2.189306249156685e-15 0 8.442320916420462e-16
318 2 4.042473603545314 4.096885 0.027205698227342978 1.4765209712183106e-14 0 5.1810407815840636e-15
319 2 56.21038667994143 56.26276 0.02618666002928549 2.070779820951572e-13 0 8.207890515755341e-14
320 2 -22.558104169957545 -22.585113 0.013504415021227345 4.168514163372771e-15 0 1.6838382540148207e-15
321 2 -21.759976411964082 -21.795501 0.01776229401795959 8.106338859342884e-16 0 3.006854025026466e-16
322 2 33.307627449293435 33.110078 0.09877472464671655 4.183921850663435e-14 0 1.283290603411776e-14
323 2 -20.82156898310863 -20.885998 0.0322145084456853 7.641609510686933e-16 0 2.4054832200211723e-16
324 2 -23.552386060110592 -23.601336 0.024474969944703773 1.5333197948530915e-15 0 5.435105490669834e-16
325 2 -23.171474216644864 -23.207313 0.01791939167756773 9.68557007129706e-16 0 3.588984219049199e-16
326 2 -19.781756815173758 -19.898089 0.05816609241312065 6.3884437019230104e-15 0 2.5754861206668997e-15
327 2 -23.450283636172365 -23.405474 0.022404818086181777 1.0170274090492693e-15 0 3.7238730617635457e-16
328 2 -4.653024677511229 -4.781324 0.06414966124438548 1.4676412241375615e-14 0 5.3678126758309e-15
329 2 -18.675358793243003 -18.864936 0.09478860337849859 8.120581339769891e-16 0 3.0531133177191805e-16
330 2 -17.53441810891511 -17.813086 0.13933394554244494 8.78695234256362e-16 0 3.1687615494509675e-16
331 2 -11.0483801513822 -11.197201 0.07441042430889944 1.0446597528639109e-14 0 3.7215600971289104e-15
332 2 -23.684909656000414 -23.696705 0.00589767199979363 2.283980862694032e-15 0 7.3075226425523e-16
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.38921524 -16.763625 0.1872048796 7.830811543e-16 0 2.960594732e-16
313 2 16.19624648 16.314145 0.05894925772 9.053111182e-14 0 3.598336906e-14
314 2 -21.24230445 -21.209071 0.01661672452 1.754983655e-15 0 5.643639365e-16
315 2 -15.80560305 -15.780524 0.01253952482 1.945561095e-14 0 7.318075544e-15
316 2 -19.05541566 -19.002205 0.02660532938 5.59714048e-15 0 1.684904245e-15
317 2 -22.67415824 -22.620568 0.02679512205 2.189306249e-15 0 8.442320916e-16
318 2 4.042473604 4.096885 0.02720569823 1.476520971e-14 0 5.181040782e-15
319 2 56.21038668 56.26276 0.02618666003 2.070779821e-13 0 8.207890516e-14
320 2 -22.55810417 -22.585113 0.01350441502 4.168514163e-15 0 1.683838254e-15
321 2 -21.75997641 -21.795501 0.01776229402 8.106338859e-16 0 3.006854025e-16
322 2 33.30762745 33.110078 0.09877472465 4.183921851e-14 0 1.283290603e-14
323 2 -20.82156898 -20.885998 0.03221450845 7.641609511e-16 0 2.40548322e-16
324 2 -23.55238606 -23.601336 0.02447496994 1.533319795e-15 0 5.435105491e-16
325 2 -23.17147422 -23.207313 0.01791939168 9.685570071e-16 0 3.588984219e-16
326 2 -19.78175682 -19.898089 0.05816609241 6.388443702e-15 0 2.575486121e-15
327 2 -23.45028364 -23.405474 0.02240481809 1.017027409e-15 0 3.723873062e-16
328 2 -4.653024678 -4.781324 0.06414966124 1.467641224e-14 0 5.367812676e-15
329 2 -18.67535879 -18.864936 0.09478860338 8.12058134e-16 0 3.053113318e-16
330 2 -17.53441811 -17.813086 0.1393339455 8.786952343e-16 0 3.168761549e-16
331 2 -11.04838015 -11.197201 0.07441042431 1.044659753e-14 0 3.721560097e-15
332 2 -23.68490966 -23.696705 0.005897672 2.283980863e-15 0 7.307522643e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.133479218625236 -19.075994 0.014371304656308759 9.593316011354048e-15 0 2.1263994164280367e-15
334 4 -35.26070621024986 -34.873619 0.09677180256246487 6.725611508826881e-16 0 1.6356996775564644e-16
335 4 -43.93366452938526 -43.950003 0.004084617653685285 8.5442483637427725e-16 0 2.1684043449710089e-16
336 4 -41.03690481093109 -40.991909 0.011248952732772821 2.4001589206779247e-15 0 5.52292586664116e-16
337 4 -43.4224278251644 -43.453929 0.007875293708901054 3.046810170194229e-14 0 8.722498239548503e-15
338 4 -42.6738078115537 -42.686077 0.003067297111574163 1.7259794657440905e-15 0 4.561599940370679e-16
339 4 -33.588538118296654 -33.224653 0.09097127957416262 1.0457447790331386e-15 0 2.369343147604989e-16
340 4 -27.011636579407583 -26.862709 0.03723189485189593 6.18655928198706e-15 0 1.3353357964420668e-15
341 4 -25.59009146836177 -25.519883 0.017552117090442465 2.528772284819897e-16 0 6.158268339717665e-17
342 4 3.441881800041862 3.463071 0.005297299989534432 3.1183431980618836e-14 0 6.509549843602969e-15
343 4 -31.907218210968992 -31.59595 0.07781705274224837 9.20783638955358e-16 0 1.989149585786739e-16
344 4 -45.06026254993194 -45.100466 0.010050862517013925 2.9840538209176434e-15 0 6.838574102910763e-16
345 4 -46.03951745043139 -46.052258 0.0031851373921529813 1.944079453845833e-15 0 5.019133257159562e-16
346 4 -30.24296844925135 -30.001189 0.06044486231283752 1.7722091589700058e-15 0 4.711219840173678e-16
347 4 -22.95808404960374 -22.8504 0.02692101240093514 1.8934131263892215e-16 0 4.5608771389223555e-17
348 4 -9.129806457155484 -9.164691 0.00872113571112898 1.7909633989855254e-14 0 4.636500240453219e-15
349 4 -24.217621737604965 -24.150343 0.016819684401241375 2.4613519417818124e-16 0 5.406554833461049e-17
350 4 -46.44757243312121 -46.426795 0.00519435828030268 3.2958796497031452e-15 0 9.286553008062508e-16
351 4 -28.620710201509127 -28.451145 0.04239130037728156 8.040165741248596e-15 0 2.309712028118286e-15
352 4 40.31514224640406 40.341566 0.0066059383989856 5.358071498101812e-14 0 1.3065781931683647e-14
353 4 19.512005120958225 19.617912 0.026476719760443856 1.8866884554672635e-14 0 4.592395554055447e-15
354 4 -27.06317231199311 -26.954384 0.027197077998277308 5.432898032404385e-16 0 8.630249292984615e-17
355 4 -46.368171635195324 -46.323696 0.011118908798831484 2.4837944951944823e-15 0 6.788551202655905e-16
356 4 -45.87280132359472 -45.828947 0.010963580898680547 1.3783794434545257e-15 0 3.4116228360877205e-16
357 4 -38.471378511446545 -38.16029 0.07777212786163545 2.2440671467557913e-15 0 5.432575685600701e-16
358 4 -33.067647344538706 -32.919741 0.036976586134676026 1.1101755762136645e-14 0 2.81155307368941e-15
359 4 -41.345129545440535 -41.272675 0.018113636360133967 2.4161668667659402e-15 0 6.171753104237954e-16
360 4 -39.958286558777615 -39.753322 0.05124113969440458 1.4503996776009613e-15 0 3.7296560027457273e-16
361 4 -37.661968988707734 -37.547435 0.02863349717693353 3.4461892970338166e-15 0 7.600257229123386e-16
362 4 -36.89708070676268 -36.52595 0.09278267669066942 1.5249425619803067e-15 0 3.548232309820894e-16
363 4 -45.03333642217127 -45.016087 0.004312355542817059 1.160321249373725e-15 0 2.821816854255606e-16
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.13347922 -19.075994 0.01437130466 9.593316011e-15 0 2.126399416e-15
334 4 -35.26070621 -34.873619 0.09677180256 6.725611509e-16 0 1.635699678e-16
335 4 -43.93366453 -43.950003 0.004084617654 8.544248364e-16 0 2.168404345e-16
336 4 -41.03690481 -40.991909 0.01124895273 2.400158921e-15 0 5.522925867e-16
337 4 -43.42242783 -43.453929 0.007875293709 3.04681017e-14 0 8.72249824e-15
338 4 -42.67380781 -42.686077 0.003067297112 1.725979466e-15 0 4.56159994e-16
339 4 -33.58853812 -33.224653 0.09097127957 1.045744779e-15 0 2.369343148e-16
340 4 -27.01163658 -26.862709 0.03723189485 6.186559282e-15 0 1.335335796e-15
341 4 -25.59009147 -25.519883 0.01755211709 2.528772285e-16 0 6.15826834e-17
342 4 3.4418818 3.463071 0.00529729999 3.118343198e-14 0 6.509549844e-15
343 4 -31.90721821 -31.59595 0.07781705274 9.20783639e-16 0 1.989149586e-16
344 4 -45.06026255 -45.100466 0.01005086252 2.984053821e-15 0 6.838574103e-16
345 4 -46.03951745 -46.052258 0.003185137392 1.944079454e-15 0 5.019133257e-16
346 4 -30.24296845 -30.001189 0.06044486231 1.772209159e-15 0 4.71121984e-16
347 4 -22.95808405 -22.8504 0.0269210124 1.893413126e-16 0 4.560877139e-17
348 4 -9.129806457 -9.164691 0.008721135711 1.790963399e-14 0 4.63650024e-15
349 4 -24.21762174 -24.150343 0.0168196844 2.461351942e-16 0 5.406554833e-17
350 4 -46.44757243 -46.426795 0.00519435828 3.29587965e-15 0 9.286553008e-16
351 4 -28.6207102 -28.451145 0.04239130038 8.040165741e-15 0 2.309712028e-15
352 4 40.31514225 40.341566 0.006605938399 5.358071498e-14 0 1.306578193e-14
353 4 19.51200512 19.617912 0.02647671976 1.886688455e-14 0 4.592395554e-15
354 4 -27.06317231 -26.954384 0.027197078 5.432898032e-16 0 8.630249293e-17
355 4 -46.36817164 -46.323696 0.0111189088 2.483794495e-15 0 6.788551203e-16
356 4 -45.87280132 -45.828947 0.0109635809 1.378379443e-15 0 3.411622836e-16
357 4 -38.47137851 -38.16029 0.07777212786 2.244067147e-15 0 5.432575686e-16
358 4 -33.06764734 -32.919741 0.03697658613 1.110175576e-14 0 2.811553074e-15
359 4 -41.34512955 -41.272675 0.01811363636 2.416166867e-15 0 6.171753104e-16
360 4 -39.95828656 -39.753322 0.05124113969 1.450399678e-15 0 3.729656003e-16
361 4 -37.66196899 -37.547435 0.02863349718 3.446189297e-15 0 7.600257229e-16
362 4 -36.89708071 -36.52595 0.09278267669 1.524942562e-15 0 3.54823231e-16
363 4 -45.03333642 -45.016087 0.004312355543 1.160321249e-15 0 2.821816854e-16

36
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
View File

@ -1,20 +1,20 @@
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

38
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1
View File

@ -50,7 +50,7 @@ fitting weight for stress: 0
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
===============================================================
---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
@ -91,24 +91,24 @@ Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:01

38
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4
View File

@ -50,7 +50,7 @@ fitting weight for stress: 0
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
===============================================================
---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
@ -91,24 +91,24 @@ Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00

38
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841653 0 -11.803178 -15932.81
10 296.91627 -11.841257 0 -11.803178 -15691.292
20 287.83193 -11.840092 0 -11.803178 -14982.943
30 273.2481 -11.838222 0 -11.803177 -13854.289
40 253.97579 -11.83575 0 -11.803177 -12377.385
50 231.08941 -11.832815 0 -11.803177 -10642.841
60 205.86307 -11.829579 0 -11.803177 -8751.3479
70 179.69197 -11.826223 0 -11.803177 -6804.808
80 154.00241 -11.822928 0 -11.803177 -4898.2688
90 130.15527 -11.819869 0 -11.803177 -3113.7145
100 109.34992 -11.817201 0 -11.803177 -1516.1852
Loop time of 2.33037 on 1 procs for 100 steps with 128 atoms
0 300 -11.841652 0 -11.803177 -15932.736
10 296.91627 -11.841257 0 -11.803177 -15691.219
20 287.83193 -11.840092 0 -11.803177 -14982.869
30 273.2481 -11.838221 0 -11.803177 -13854.215
40 253.97579 -11.835749 0 -11.803177 -12377.312
50 231.08941 -11.832814 0 -11.803177 -10642.767
60 205.86306 -11.829579 0 -11.803177 -8751.2744
70 179.69196 -11.826222 0 -11.803177 -6804.7346
80 154.0024 -11.822927 0 -11.803177 -4898.1954
90 130.15526 -11.819869 0 -11.803176 -3113.6412
100 109.34991 -11.8172 0 -11.803176 -1516.1119
Loop time of 2.21891 on 1 procs for 100 steps with 128 atoms
Performance: 1.854 ns/day, 12.947 hours/ns, 42.912 timesteps/s, 5.493 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 1.947 ns/day, 12.327 hours/ns, 45.067 timesteps/s, 5.769 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 99.95
Pair | 2.2179 | 2.2179 | 2.2179 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00039757 | 0.00039757 | 0.00039757 | 0.0 | 0.02
Output | 0.00023376 | 0.00023376 | 0.00023376 | 0.0 | 0.01
Modify | 0.00017018 | 0.00017018 | 0.00017018 | 0.0 | 0.01
Other | | 0.0003112 | | | 0.01
Comm | 0.00038894 | 0.00038894 | 0.00038894 | 0.0 | 0.02
Output | 0.00020551 | 0.00020551 | 0.00020551 | 0.0 | 0.01
Modify | 0.00016188 | 0.00016188 | 0.00016188 | 0.0 | 0.01
Other | | 0.0002651 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

36
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841653 0 -11.803178 -15932.81
10 296.91627 -11.841257 0 -11.803178 -15691.292
20 287.83193 -11.840092 0 -11.803178 -14982.943
30 273.2481 -11.838222 0 -11.803177 -13854.289
40 253.97579 -11.83575 0 -11.803177 -12377.385
50 231.08941 -11.832815 0 -11.803177 -10642.841
60 205.86307 -11.829579 0 -11.803177 -8751.3479
70 179.69197 -11.826223 0 -11.803177 -6804.808
80 154.00241 -11.822928 0 -11.803177 -4898.2688
90 130.15527 -11.819869 0 -11.803177 -3113.7145
100 109.34992 -11.817201 0 -11.803177 -1516.1852
Loop time of 0.615992 on 4 procs for 100 steps with 128 atoms
0 300 -11.841652 0 -11.803177 -15932.736
10 296.91627 -11.841257 0 -11.803177 -15691.219
20 287.83193 -11.840092 0 -11.803177 -14982.869
30 273.2481 -11.838221 0 -11.803177 -13854.215
40 253.97579 -11.835749 0 -11.803177 -12377.312
50 231.08941 -11.832814 0 -11.803177 -10642.767
60 205.86306 -11.829579 0 -11.803177 -8751.2744
70 179.69196 -11.826222 0 -11.803177 -6804.7346
80 154.0024 -11.822927 0 -11.803177 -4898.1954
90 130.15526 -11.819869 0 -11.803176 -3113.6412
100 109.34991 -11.8172 0 -11.803176 -1516.1119
Loop time of 0.593779 on 4 procs for 100 steps with 128 atoms
Performance: 7.013 ns/day, 3.422 hours/ns, 162.340 timesteps/s, 20.779 katom-step/s
Performance: 7.275 ns/day, 3.299 hours/ns, 168.413 timesteps/s, 21.557 katom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.59266 | 0.5987 | 0.60449 | 0.6 | 97.19
Pair | 0.57816 | 0.58286 | 0.58797 | 0.5 | 98.16
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.010733 | 0.016433 | 0.022459 | 3.7 | 2.67
Output | 0.00020418 | 0.00021619 | 0.00025121 | 0.0 | 0.04
Modify | 9.9553e-05 | 0.00010738 | 0.0001217 | 0.0 | 0.02
Other | | 0.000532 | | | 0.09
Comm | 0.0049949 | 0.010104 | 0.01481 | 3.5 | 1.70
Output | 0.00018367 | 0.00020879 | 0.00024911 | 0.0 | 0.04
Modify | 9.0609e-05 | 0.00010382 | 0.00012125 | 0.0 | 0.02
Other | | 0.0005076 | | | 0.09
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

121
src/ML-POD/fitpod_command.cpp
View File

@ -453,20 +453,21 @@ void FitPOD::get_data(datastruct &data, std::vector<std::string> species)
size_t maxname = 9;
for (auto fname : data.data_files) maxname = MAX(maxname,fname.size());
maxname -= data.data_path.size()+1;
const std::string sepline(maxname+46, '-');
if (comm->me == 0)
utils::logmesg(lmp, "{:-<{}}\n {:^{}} | number of configurations | number of atoms\n{:=<{}}\n",
"", maxname+46, "data file", maxname, "", maxname+46);
utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n",
sepline, "data file", maxname, sepline);
int i = 0;
for (auto fname : data.data_files) {
std::string filename = fname.substr(data.data_path.size()+1);
data.filenames.push_back(filename);
if (comm->me == 0)
utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n",
filename, maxname, data.num_config[i], data.num_atom_each_file[i]);
filename, maxname, data.num_config[i], data.num_atom_each_file[i]);
++i;
}
if (comm->me == 0) {
utils::logmesg(lmp, "{:-<{}}\n", "", maxname+46);
utils::logmesg(lmp, "{}\n", sepline);
utils::logmesg(lmp, "number of files: {}\n", data.data_files.size());
utils::logmesg(lmp, "number of configurations in all files: {}\n", data.num_config_sum);
utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum);
@ -1311,54 +1312,46 @@ double FitPOD::energyforce_calculation(double *force, double *coeff, datastruct
void FitPOD::print_analysis(datastruct data, double *outarray, double *errors)
{
std::string s = "All files";
int nfiles = data.data_files.size(); // number of files
int lm = s.size();
int lm = 10;
for (int i = 0; i < nfiles; i++)
lm = MAX(lm, (int) data.filenames[i].size());
lm = lm + 2;
std::string filename_errors = (data.training ? "training_errors" : "test_errors");
std::string filename_analysis = (data.training ? "training_analysis" : "test_analysis");
filename_errors = podptr->pod.filenametag + "_" + filename_errors + ".pod";
filename_analysis = podptr->pod.filenametag + "_" + filename_analysis + ".pod";
std::string filename_errors = fmt::format("{}_{}_errors.pod", podptr->pod.filenametag, data.training ? "training" : "test");
std::string filename_analysis = fmt::format("{}_{}_analysis.pod", podptr->pod.filenametag, data.training ? "training" : "test");
FILE *fp_errors = nullptr;
FILE *fp_analysis = nullptr;
fp_errors = fopen(filename_errors.c_str(), "w");
fp_analysis = fopen(filename_analysis.c_str(), "w");
std::string sa = "**************** Begin of Error Analysis for the Training Data Set ****************";
std::string sb = "**************** Begin of Error Analysis for the Test Data Set ****************";
std::string mystr = (data.training) ? sa : sb;
std::string mystr = fmt::format("**************** Begin of Error Analysis for the {} Data Set ****************\n",
data.training ? "Training" : "Test");
utils::logmesg(lmp, "{}\n", mystr);
fmt::print(fp_errors, mystr + "\n");
utils::logmesg(lmp, mystr);
fmt::print(fp_errors, mystr);
sa = "----------------------------------------------------------------------------------------\n";
sb = " File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |\n";
utils::logmesg(lmp, "{}", sa);
utils::logmesg(lmp, "{}", sb);
utils::logmesg(lmp, "{}", sa);
fmt::print(fp_errors, sa);
fmt::print(fp_errors, sb);
fmt::print(fp_errors, sa);
std::string sa(lm+80,'-');
sa += '\n';
std::string sb = fmt::format(" {:^{}} | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force\n",
"File", lm);
utils::logmesg(lmp, sa + sb + sa);
fmt::print(fp_errors, sa + sb + sa);
int ci=0, m=8, nc=0, nf=0;
for (int file = 0; file < nfiles; file++) {
fmt::print(fp_analysis, "# {}\n", data.filenames[file]);
sb = "| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |\n";
fmt::print(fp_analysis, sb);
fmt::print(fp_analysis, " config # atoms energy DFT energy energy error "
" force DFT force force error\n");
int nforceall = 0;
int nconfigs = data.num_config[file];
nc += nconfigs;
for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
fmt::print(fp_analysis, " ");
for(int count = 0; count < m; count ++)
fmt::print(fp_analysis, "{} ", outarray[count + m*ci]);
fmt::print(fp_analysis, "{:6} {:8} ", outarray[m*ci], outarray[1 + m*ci]);
for(int count = 2; count < m; count ++)
fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m*ci]);
fmt::print(fp_analysis, "\n");
nforceall += 3*data.num_atom[ci];
@ -1367,63 +1360,25 @@ void FitPOD::print_analysis(datastruct data, double *outarray, double *errors)
nf += nforceall;
int q = file+1;
std::string s = data.filenames[file];
s = s + std::string(lm-s.size(), ' ');
std::string s1 = std::to_string(nconfigs);
s1 = s1 + std::string(MAX(6- (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(nforceall/3);
s1 = s1 + std::string(MAX(7 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[0 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[1 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[2 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[3 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1 + "\n";
utils::logmesg(lmp, "{}", s);
fmt::print(fp_errors, "{}", s);
auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n",
data.filenames[file], lm, nconfigs, nforceall/3,
errors[0 + 4*q], errors[1 + 4*q], errors[2 + 4*q], errors[3 + 4*q]);
utils::logmesg(lmp, s);
fmt::print(fp_errors, s);
}
utils::logmesg(lmp, sa);
fmt::print(fp_errors, sa);
utils::logmesg(lmp, "{}", sa);
fmt::print(fp_errors, "{}", sa);
auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n",
"All files", lm, nc, nf/3, errors[0], errors[1], errors[2], errors[3]);
utils::logmesg(lmp, s + sa);
fmt::print(fp_errors, "{}", s + sa);
s = s + std::string(MAX(lm - (int) s.size(),1), ' ');
std::string s1 = std::to_string(nc);
s1 = s1 + std::string(MAX(6- (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(nf/3);
s1 = s1 + std::string(MAX(7 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[0]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[1]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[2]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[3]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1 + "\n";
utils::logmesg(lmp, "{}", s);
utils::logmesg(lmp, "{}", sa);
fmt::print(fp_errors, "{}", s);
fmt::print(fp_errors, "{}", sa);
mystr = fmt::format("**************** End of Error Analysis for the {} Data Set ****************\n",
data.training ? "Training" : "Test");
sa = "**************** End of Error Analysis for the Training Data Set ****************";
sb = "**************** End of Error Analysis for the Test Data Set ****************";
mystr = (data.training) ? sa : sb;
utils::logmesg(lmp, "{}\n", mystr);
fmt::print(fp_errors, "{}\n", mystr);
utils::logmesg(lmp, mystr);
fmt::print(fp_errors, mystr);
fclose(fp_errors);
fclose(fp_analysis);

106
src/ML-POD/pair_pod.cpp
View File

@ -78,7 +78,7 @@ PairPOD::~PairPOD()
void PairPOD::compute(int eflag, int vflag)
{
ev_init(eflag,vflag);
ev_init(eflag, vflag);
// we must enforce using F dot r, since we have no energy or stress tally calls.
vflag_fdotr = 1;
@ -86,7 +86,7 @@ void PairPOD::compute(int eflag, int vflag)
if (peratom_warn && (vflag_atom || eflag_atom)) {
peratom_warn = false;
if (comm->me == 0)
error->warning(FLERR, "Pair style mlpod does not support per-atom energies or stresses");
error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses");
}
double **x = atom->x;
@ -122,8 +122,8 @@ void PairPOD::compute(int eflag, int vflag)
// compute global POD descriptors for atom i
podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum,
typeai, idxi, ti, tj, 1, nij);
podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, typeai, idxi, ti,
tj, 1, nij);
}
int nd22 = podptr->pod.nd22;
@ -135,11 +135,11 @@ void PairPOD::compute(int eflag, int vflag)
int nd = podptr->pod.nd;
bigint natom = atom->natoms;
for (int j=nd1234; j<(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j++)
newpodcoeff[j] = podcoeff[j]/(natom);
for (int j = nd1234; j < (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j++)
newpodcoeff[j] = podcoeff[j] / (natom);
for (int j=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j<nd; j++)
newpodcoeff[j] = podcoeff[j]/(natom*natom);
for (int j = (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j < nd; j++)
newpodcoeff[j] = podcoeff[j] / (natom * natom);
// compute energy and effective coefficients
eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, gdall, newpodcoeff);
@ -153,12 +153,11 @@ void PairPOD::compute(int eflag, int vflag)
// compute atomic force for atom i
podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum,
typeai, idxi, ai, aj, ti, tj, 1, nij);
podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, typeai, idxi, ai, aj, ti, tj,
1, nij);
}
if (vflag_fdotr) virial_fdotr_compute();
}
/* ----------------------------------------------------------------------
@ -167,7 +166,7 @@ void PairPOD::compute(int eflag, int vflag)
void PairPOD::settings(int narg, char ** /* arg */)
{
if (narg > 0) error->all(FLERR,"Pair style mlpod accepts no arguments");
if (narg > 0) error->all(FLERR, "Pair style pod accepts no arguments");
}
/* ----------------------------------------------------------------------
@ -176,21 +175,20 @@ void PairPOD::settings(int narg, char ** /* arg */)
void PairPOD::coeff(int narg, char **arg)
{
int n = atom->ntypes;
const int np1 = atom->ntypes + 1;
memory->destroy(setflag);
memory->destroy(cutsq);
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
memory->create(setflag, np1, np1, "pair:setflag");
memory->create(cutsq, np1, np1, "pair:cutsq");
delete[] map;
map = new int[n+1];
map = new int[np1];
allocated = 1;
if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
map_element2type(narg - 4, arg + 4);
map_element2type(narg-4,arg+4);
std::string pod_file = std::string(arg[2]); // pod input file
std::string coeff_file = std::string(arg[3]); // coefficient input file
std::string pod_file = std::string(arg[2]); // pod input file
std::string coeff_file = std::string(arg[3]); // coefficient input file
delete podptr;
podptr = new MLPOD(lmp, pod_file, coeff_file);
@ -212,9 +210,8 @@ void PairPOD::coeff(int narg, char **arg)
podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd);
}
for (int ii = 0; ii < n+1; ii++)
for (int jj = 0; jj < n+1; jj++)
cutsq[ii][jj] = podptr->pod.rcut*podptr->pod.rcut;
for (int ii = 0; ii < np1; ii++)
for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = podptr->pod.rcut * podptr->pod.rcut;
}
/* ----------------------------------------------------------------------
@ -223,7 +220,7 @@ void PairPOD::coeff(int narg, char **arg)
void PairPOD::init_style()
{
if (force->newton_pair == 0) error->all(FLERR,"Pair style mlpod requires newton pair on");
if (force->newton_pair == 0) error->all(FLERR, "Pair style pod requires newton pair on");
// need a full neighbor list
@ -239,7 +236,7 @@ void PairPOD::init_style()
double PairPOD::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
return podptr->pod.rcut;
}
@ -268,13 +265,13 @@ void PairPOD::free_tempmemory()
void PairPOD::allocate_tempmemory()
{
memory->create(rij, dim*nijmax, "pair:rij");
memory->create(rij, dim * nijmax, "pair:rij");
memory->create(idxi, nijmax, "pair:idxi");
memory->create(ai, nijmax, "pair:ai");
memory->create(aj, nijmax, "pair:aj");
memory->create(ti, nijmax, "pair:ti");
memory->create(tj, nijmax, "pair:tj");
memory->create(numneighsum, nablockmax+1, "pair:numneighsum");
memory->create(numneighsum, nablockmax + 1, "pair:numneighsum");
memory->create(typeai, nablockmax, "pair:typeai");
memory->create(tmpmem, szd, "pair:tmpmem");
}
@ -287,43 +284,48 @@ void PairPOD::estimate_tempmemory()
int ns2 = podptr->pod.ns2;
int ns3 = podptr->pod.ns3;
szd = dim*nijmax+ (1+dim)*nijmax*MAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7;
szd = dim * nijmax + (1 + dim) * nijmax * MAX(nrbf2 + ns2, nrbf3 + ns3) + (nabf3 + 1) * 7;
int szsnap = 0;
if (podptr->sna.twojmax>0) {
szsnap += nijmax*dim;
szsnap += MAX(2*podptr->sna.idxu_max*nijmax, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*nablockmax); // (Ur, Ui) and (Zr, Zi)
szsnap += 2*podptr->sna.idxu_max*dim*nijmax; // dUr, dUi
szsnap += MAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*nijmax, 2*podptr->sna.idxu_max*podptr->sna.nelements*nablockmax); // dblist and (Utotr, Utoti)
if (podptr->sna.twojmax > 0) {
szsnap += nijmax * dim;
szsnap += MAX(2 * podptr->sna.idxu_max * nijmax,
2 * podptr->sna.idxz_max * podptr->sna.ndoubles *
nablockmax); // (Ur, Ui) and (Zr, Zi)
szsnap += 2 * podptr->sna.idxu_max * dim * nijmax; // dUr, dUi
szsnap += MAX(podptr->sna.idxb_max * podptr->sna.ntriples * dim * nijmax,
2 * podptr->sna.idxu_max * podptr->sna.nelements *
nablockmax); // dblist and (Utotr, Utoti)
}
szd = MAX(szsnap, szd);
szd = nablockmax*(podptr->pod.nd1234) + szd;
szd = nablockmax * (podptr->pod.nd1234) + szd;
}
void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map, int *numneigh, int gi)
void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map,
int *numneigh, int gi)
{
double rcutsq = podptr->pod.rcut*podptr->pod.rcut;
double rcutsq = podptr->pod.rcut * podptr->pod.rcut;
nij = 0;
int itype = map[atomtypes[gi]]+1;
int itype = map[atomtypes[gi]] + 1;
int m = numneigh[gi];
typeai[0] = itype;
for (int l=0; l<m ; l++) { // loop over each atom around atom i
int gj = firstneigh[gi][l]; // atom j
double delx = x[gj][0] - x[gi][0]; // xj - xi
double dely = x[gj][1] - x[gi][1]; // xj - xi
double delz = x[gj][2] - x[gi][2]; // xj - xi
double rsq = delx*delx + dely*dely + delz*delz;
for (int l = 0; l < m; l++) { // loop over each atom around atom i
int gj = firstneigh[gi][l]; // atom j
double delx = x[gj][0] - x[gi][0]; // xj - xi
double dely = x[gj][1] - x[gi][1]; // xj - xi
double delz = x[gj][2] - x[gi][2]; // xj - xi
double rsq = delx * delx + dely * dely + delz * delz;
if (rsq < rcutsq && rsq > 1e-20) {
rij[nij*3 + 0] = delx;
rij[nij*3 + 1] = dely;
rij[nij*3 + 2] = delz;
idxi[nij] = 0;
ai[nij] = gi;
aj[nij] = gj;
ti[nij] = itype;
tj[nij] = map[atomtypes[gj]]+1;
rij[nij * 3 + 0] = delx;
rij[nij * 3 + 1] = dely;
rij[nij * 3 + 2] = delz;
idxi[nij] = 0;
ai[nij] = gi;
aj[nij] = gj;
ti[nij] = itype;
tj[nij] = map[atomtypes[gj]] + 1;
nij++;
}
}