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exapde 2022-12-01 00:11:21 -05:00
parent fd13fe1e9a
commit bf07ccba77
12 changed files with 443 additions and 456 deletions
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2
doc/src/Commands_all.rst
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@ -125,7 +125,7 @@ additional letter in parenthesis: k = KOKKOS.
* :doc:`group2ndx <group2ndx>`
* :doc:`hyper <hyper>`
* :doc:`kim <kim_commands>`
* :doc:`fitpod <fitpod>`
* :doc:`fitpod <fitpod_command>`
* :doc:`mdi <mdi>`
* :doc:`ndx2group <group2ndx>`
* :doc:`neb <neb>`

2
doc/src/Packages_details.rst
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@ -1825,7 +1825,7 @@ This package has :ref:`specific installation instructions <ml-pod>` on the
* src/ML-POD: filenames -> commands
* :doc:`pair_style pod <pair_pod>`
* :doc:`command_style fitpod <fitpod>`
* :doc:`command_style fitpod <fitpod_command>`
* examples/PACKAGES/pod
----------

2
doc/src/commands_list.rst
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@ -42,7 +42,7 @@ Commands
echo
fix
fix_modify
fitpod
fitpod_command
group
group2ndx
hyper

25
doc/src/fitpod.rst → doc/src/fitpod_command.rst
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@ -8,18 +8,18 @@ Syntax
.. parsed-literal::
fitpod pod.txt data.txt
fitpod Ta_param.pod Ta_data.pod
* fitpod = style name of this command
* pod.txt = an input file that describes proper orthogonal descriptors (PODs)
* data.txt = an input file that specifies DFT data used to fit a POD potential
* Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs)
* Ta_data.pod = an input file that specifies DFT data used to fit a POD potential
Examples
""""""""
.. code-block:: LAMMPS
fitpod pod.txt data.txt
fitpod Ta_param.pod Ta_data.pod
Description
"""""""""""
@ -31,7 +31,7 @@ command. The first input file describes a POD potential, while the
second input file specifies the DFT data.
Below is a one-line description of all the keywords that can be assigned
in the first input file (``pod.txt``):
in the first input file (``Ta_param.pod``):
* 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
@ -46,10 +46,11 @@ in the first input file (``pod.txt``):
* 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
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 (``data.txt``):
keywords that can be assigned in the second input file (``Ta_data.pod``):
* file_format extxyz (STRING): only extended xyz format is currently supported
* file_extension xyz (STRING): extension of the data files
@ -66,13 +67,13 @@ 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:
* ``training_errors.txt`` reports the errors in energy and forces for the training data set
* ``training_analysis.txt`` reports detailed errors for all training configurations
* ``test_errors.txt`` reports errors for the test data set
* ``test_analysis.txt`` reports detailed errors for all test configurations
* ``coefficients.txt`` contains the coefficients of the POD potential
* ``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, ``pod.txt`` and ``coefficients.txt``
After training the POD potential, ``Ta_param.pod`` and ``basename_coefficients.pod``
are 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

35
doc/src/pair_pod.rst
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@ -16,7 +16,7 @@ Examples
.. code-block:: LAMMPS
pair_style pod
pair_coeff * * pod.txt coefficient.txt
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
Description
"""""""""""
@ -25,13 +25,13 @@ Description
Pair style *pod* defines the proper orthogonal descriptor (POD)
potential :ref:`(Nguyen) <Nguyen20221>`. The mathematical definition of
the POD potential is described from :doc:`fitpod <fitpod>`, which is
the POD potential is described from :doc:`fitpod <fitpod_command>`, which is
used to fit the POD potential to *ab initio* energy and force data.
Only a single pair_coeff command is used with the *pod* style which
specifies a POD parameter file followed by a coefficient file.
specifies a POD parameter file followed by a coefficient file.
The coefficient file (``coefficient.txt``) contains coefficients for the
The coefficient file (``Ta_coefficients.pod``) contains coefficients for the
POD potential. The top of the coefficient file can contain any number of
blank and comment lines (start with #), but follows a strict format
after that. The first non-blank non-comment line must contain:
@ -40,13 +40,32 @@ after that. The first non-blank non-comment line must contain:
This is followed by *ncoeff* coefficients, one per line. The coefficient
file is generated after training the POD potential using :doc:`fitpod
<fitpod>`.
<fitpod_command>`.
The POD parameter file (``pod.txt``) can contain blank and comment lines
The POD parameter file (``Ta_param.pod``) can contain blank and comment lines
(start with #) anywhere. Each non-blank non-comment line must contain
one keyword/value pair. See :doc:`fitpod <fitpod>` for the description
one keyword/value pair. See :doc:`fitpod <fitpod_command>` for the description
of all the keywords that can be assigned in the parameter file.
As an example, if a LAMMPS indium phosphide simulation has 4 atoms
types, with the first two being indium and the third and fourth being
phophorous, the pair_coeff command would look like this:
.. code-block:: LAMMPS
pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P
The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
The two filenames are for the parameter and coefficient files, respectively.
The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the
POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types
3 and 4 to the POD 'P' element.
If a POD mapping value is specified as NULL, the mapping is not
performed. This can be used when a *pod* potential is used as part of
the *hybrid* pair style. The NULL values are placeholders for atom
types that will be used with other potentials.
Examples about training and using POD potentials are found in the
directory lammps/examples/PACKAGES/pod.
@ -64,7 +83,7 @@ This pair style does not compute per-atom energies and per-atom stresses.
Related commands
""""""""""""""""
:doc:`fitpod <fitpod>`,
:doc:`fitpod <fitpod_command>`,
Default
"""""""

64
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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@ -1,33 +1,33 @@
POD_coefficients: 32
-4.443926085059992
4.250779453545699
-2.317635261306178
-3.922127845621496
0.8391195954234565
-0.7984145295690076
0.2637894294049293
-21.61163583124664
-15.66604516829252
-39.29944722185792
8.134479098733594
-42.61896125000889
2.838967045491246
3.786085875148576
5.330252733382166
0.06845898936627888
2.964141026135681
0.09319910497152982
-0.1868741016589496
-0.2405399067163215
-0.1671019346320824
0.5388026776009308
0.02234016520705417
-0.001683841222086165
0.02481883807350028
-0.005125943680384967
0.07693401627270328
-0.05887235713059216
-0.05530048466886012
-0.1264909848078737
0.1172916127927726
0.002696216549969668
-4.443926082994502
4.25077562427151
-2.317636614089875
-3.922127833104773
0.839119540041849
-0.7984143935137579
0.2637893820270619
-21.6116351243732
-15.66605017965865
-39.29944497179841
8.134474607357122
-42.61896137962142
2.838967028149911
3.786086565506049
5.330252620635763
0.06845954778856261
2.964141061344365
0.09319909833134489
-0.1868741226633654
-0.2405399262456501
-0.1671019440732496
0.5388026778227188
0.0223401635090967
-0.001683837711136042
0.02481883595853408
-0.005125941300276286
0.07693401427871135
-0.05887235745966633
-0.0553004930966393
-0.1264909848070961
0.1172916078339798
0.002696215772818835

0
examples/PACKAGES/pod/Ta/Ta_data.txt → examples/PACKAGES/pod/Ta/Ta_data.pod
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36
examples/PACKAGES/pod/Ta/Ta_pod.txt
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@ -1,36 +0,0 @@
# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
# chemical element symbols
species Ta
# periodic boundary conditions
pbc 1 1 1
# inner cut-off radius
rin 1.0
# outer cut-off radius
rcut 5.0
# polynomial degrees for radial basis functions
bessel_polynomial_degree 3
inverse_polynomial_degree 6
# one-body potential
onebody 1
# two-body linear POD potential
twobody_number_radial_basis_functions 6
# three-body linear POD potential
threebody_number_radial_basis_functions 5
threebody_number_angular_basis_functions 5
# four-body linear SNAP potential
fourbody_snap_twojmax 0
# quadratic POD potential
quadratic_pod_potential 0
# add the below basename to the name of output files
basename_for_output_files Ta

726
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 -753.4390371776133 -754.220443 0.012209465974793332 7.735924638454606 8.398670476926332 0.11471486493907368
2 64 -752.9893805824503 -753.865255 0.013685537774215106 8.84919984596065 9.134430544814492 0.12870920915062395
3 64 -753.3208522299574 -754.0221 0.010956996406916275 8.322448706742687 9.01726110188127 0.11543646557576485
4 64 -753.595547981382 -754.279613 0.01068851591590736 7.7086313962993245 8.381725091649153 0.10577524248273817
5 64 -753.0525448456413 -753.777209 0.011322877411855004 8.90215348445747 9.478314476700007 0.11903245138940134
6 64 -753.3492631049083 -754.048643 0.01092781086080663 7.810233106067541 8.465317937559755 0.1127419118055641
7 64 -753.6490826248388 -754.317603 0.010445630861893207 7.444807445712202 8.127690490502268 0.10226834442816324
8 64 -753.3275351431827 -753.969161 0.010025404012770522 8.529201166882828 9.425464951766411 0.1063730290752649
9 64 -753.3951654722957 -754.141988 0.011669101995378739 8.169918032466622 8.821346913268911 0.11395803510265784
1 64 -753.4390371593103 -754.220443 0.012209466260777901 7.735924626195022 8.398670476926332 0.11471486380213296
2 64 -752.9893805642338 -753.865255 0.013685538058847868 8.849199818244465 9.134430544814492 0.12870920791759743
3 64 -753.3208522099267 -754.0221 0.01095699671989614 8.322448687133305 9.01726110188127 0.11543646438403547
4 64 -753.5955479627876 -754.279613 0.010688516206444731 7.708631376271035 8.381725091649153 0.10577524125993125
5 64 -753.0525448292188 -753.777209 0.011322877668455078 8.902153460082951 9.478314476700007 0.1190324505100765
6 64 -753.3492630811357 -754.048643 0.010927811232253504 7.810233102988103 8.465317937559755 0.11274191027222276
7 64 -753.6490826017138 -754.317603 0.010445631223221952 7.444807443057133 8.127690490502268 0.102268343387194
8 64 -753.3275351236989 -753.969161 0.010025404317204334 8.52920115096149 9.425464951766411 0.10637302847864379
9 64 -753.3951654580327 -754.141988 0.011669102218238692 8.169918002380294 8.821346913268911 0.11395803463195674
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.7256314244732 -631.019667 0.01307341526802264 15.431379767080317 16.625876002911852 0.2644440976074746
11 54 -632.2717820988146 -631.719595 0.01022568701508438 14.520227649763086 15.58666626272206 0.2234291991740269
12 54 -631.943398219435 -631.386255 0.010317467026574698 15.214742417396897 15.923788831679882 0.22596574555831292
13 54 -633.0715327209437 -632.575826 0.009179754091548973 13.38722262397282 14.55977161807516 0.20468605592851266
14 54 -630.8934957229915 -630.450212 0.0082089578331761 16.552089420550043 16.963407263806737 0.2363411299114661
15 54 -632.0720278266043 -631.669379 0.0074564597519308036 15.243544776021679 16.057573148572235 0.22775531972525184
16 54 -632.8026455466381 -632.431277 0.006877195308113137 14.211466401409222 14.698107183802986 0.20251384031460587
17 54 -631.6802090231994 -630.960068 0.013335944874063022 14.712341543133261 15.9907314848333 0.22814956024004596
18 54 -625.0384776585134 -623.378198 0.030745919602100845 23.402147700404267 24.67640432462571 0.3498682719594948
10 54 -631.7256313819291 -631.019667 0.013073414480168645 15.43137980532467 16.625876002911852 0.26444409744746916
11 54 -632.2717820561373 -631.719595 0.010225686224765064 14.520227694197365 15.58666626272206 0.2234291992728699
12 54 -631.9433981846374 -631.386255 0.010317466382174543 15.214742463290873 15.923788831679882 0.22596574590978932
13 54 -633.0715326836231 -632.575826 0.009179753400427738 13.387222674183473 14.55977161807516 0.20468605537916212
14 54 -630.8934956813414 -630.450212 0.008208957061878276 16.55208945887745 16.963407263806737 0.236341130563644
15 54 -632.0720277869983 -631.669379 0.007456459018486485 15.243544798330722 16.057573148572235 0.22775532011275193
16 54 -632.8026455068599 -632.431277 0.0068771945714792716 14.211466462212336 14.698107183802986 0.20251384197518724
17 54 -631.6802089768918 -630.960068 0.013335944016514785 14.712341587136141 15.9907314848333 0.2281495610226851
18 54 -625.0384776269666 -623.378198 0.030745919017899977 23.402147584794115 24.67640432462571 0.34986827397356124
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.9699048145242 -555.899463 0.0014675378025875336 6.076723550152414 6.084617062577644 0.07097225778437671
20 48 -555.9513725508499 -555.922478 0.0006019698093737702 6.276808082892412 6.297071211051453 0.0930400803733047
21 48 -555.8352575535617 -555.800269 0.0007289281992039302 6.149373500668208 6.021098635803518 0.08156835350662973
22 48 -556.2646335389771 -556.196151 0.0014267195620239665 5.061971914435176 5.127955094071613 0.08671676484973345
23 48 -555.6280533737918 -555.488929 0.002898424453995574 6.8426911117163 7.050223458554702 0.08140862175841415
24 48 -556.1096232765291 -556.027926 0.001702026594356217 5.657586130098122 5.611881174158804 0.07972132820010559
25 48 -556.0586145415257 -555.968399 0.001879490448452259 5.876517194922331 5.9792171885302 0.07481336721755316
26 48 -556.008778643127 -556.047132 0.0007990282681878588 5.749737349654694 5.544452585448 0.08230729229889214
27 48 -555.825761941323 -555.747848 0.001623207110895919 6.360724124645385 6.478925680043952 0.09531890333375109
19 48 -555.9699048098887 -555.899463 0.001467537706015302 6.076723583805969 6.084617062577644 0.07097225711805899
20 48 -555.9513725446311 -555.922478 0.0006019696798157762 6.276808120294198 6.297071211051453 0.09304007979741534
21 48 -555.8352575455366 -555.800269 0.0007289280320132244 6.149373541645593 6.021098635803518 0.0815683529474837
22 48 -556.2646335331457 -556.196151 0.0014267194405353696 5.061971952474923 5.127955094071613 0.08671676421111618
23 48 -555.6280533642878 -555.488929 0.002898424255995735 6.842691157236682 7.050223458554702 0.08140862082597616
24 48 -556.1096232708514 -556.027926 0.0017020264760721677 5.65758616629483 5.611881174158804 0.07972132804599769
25 48 -556.0586145351949 -555.968399 0.0018794903165613164 5.876517232233596 5.9792171885302 0.07481336680937468
26 48 -556.0087786373344 -556.047132 0.000799028388866437 5.749737384325303 5.544452585448 0.08230729237337205
27 48 -555.8257619329926 -555.747848 0.0016232069373458557 6.360724167002187 6.478925680043952 0.09531890224401193
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.6835504258758 -23.689367 0.002908287062100001 0.0006476690564031457 0.0006222748588847215 7.4732022150046205e-06
29 2 -23.68283125097798 -23.689888 0.0035283745110099574 0.0006432761399006971 0.0006166052221640683 7.127119630188925e-06
30 2 -23.682952614098255 -23.689996 0.00352169295087279 0.0009101925646318817 0.0008810425642385276 1.1371568983624337e-05
31 2 -23.681098785533848 -23.690957 0.00492910723307638 1.042565929122899e-06 0 4.159514864931757e-07
32 2 -23.67921705712759 -23.690521 0.005651971436204661 0.0006251577863158795 0.0005982273815197694 7.343255914401196e-06
33 2 -23.677874583414916 -23.69038 0.0062527082925427635 0.0006209549779116942 0.0005925723584508478 7.867519441060424e-06
34 2 -23.68417045891475 -23.689202 0.0025157705426259724 0.0006510533115860199 0.000627936302502093 6.902838440798981e-06
35 2 -23.681714227231364 -23.690482 0.004383886384317748 0.0009007678961430078 0.0008640138887772579 1.2830083880825108e-05
36 2 -23.683028429505313 -23.689902 0.0034367852473433658 0.0006422803100431703 0.0006152154094299004 8.366792211255073e-06
37 2 -23.680657088691724 -23.690563 0.004952955654138336 0.0006308861551882711 0.0006038725030997851 7.233699322974828e-06
38 2 -23.683393925991833 -23.690207 0.003406537004083887 0.001116384916001303 0.001073697350280795 1.7428866540540257e-05
39 2 -23.683710082586146 -23.689285 0.002787458706928092 0.0009201854826626583 0.0008900134830439369 1.081370335372675e-05
40 2 -23.683460341142542 -23.689768 0.0031538294287294377 0.0011184689748015661 0.0010802490453594485 1.5612628122262237e-05
41 2 -23.682260284250894 -23.68968 0.003709857874552469 0.0009056805286201011 0.0008680034562143172 1.2942257259336744e-05
42 2 -23.68261525336628 -23.690074 0.003729373316859963 0.0014343132273897123 0.001373818765339883 2.364310215914385e-05
43 2 -23.6847112034009 -23.688108 0.0016983982995490976 0.0006578004774096608 0.0006336134468270066 7.710524541278594e-06
44 2 -23.684069319495926 -23.689241 0.0025858402520366752 0.000921009051259148 0.0008880101350772974 1.1437391771094137e-05
45 2 -23.683864034302793 -23.68952 0.0028279828486041936 0.0009167488390758053 0.0008860011286674525 1.0705796453431242e-05
46 2 -23.68526333150822 -23.686278 0.000507334245890334 0.0006658872975863993 0.0006406777661195993 8.368566002972196e-06
47 2 -23.676313172294265 -23.690097 0.00689191385286847 0.0008723081499491463 0.0008410160521654744 1.0770082180009937e-05
48 2 -23.678370717653845 -23.690811 0.006220141173077565 0.0008799687088043427 0.0008500070587942196 1.0563635074597442e-05
49 2 -23.679834898471693 -23.690266 0.005215550764154031 0.001090220427507209 0.0010443227470470994 1.8746534023256537e-05
50 2 -23.68211557128596 -23.690597 0.004240714357020892 0.0011040891193178442 0.0010508330029076933 2.1742362434566042e-05
51 2 -23.680523087831347 -23.690673 0.005074956084326843 0.0006301839807384665 0.0006038907185907066 7.629834478270595e-06
52 2 -23.681873678488788 -23.690551 0.004338660755605517 0.0009009015528412269 0.0008590064027700842 1.4407736907745471e-05
53 2 -23.681933670460577 -23.690693 0.004379664769711411 0.0008999859717145259 0.00085901105930017 1.4706468775176296e-05
54 2 -23.680990770791926 -23.69021 0.004609614604037304 0.000898601434124119 0.0008730051546239576 9.195530816731412e-06
55 2 -23.684282362290613 -23.688943 0.0023303188546925924 0.0009218653977916631 0.0008800306812833288 1.5750860074507264e-05
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94 2 -23.68019582706239 -23.690538 0.005171086468804376 0.0008909214378483005 0.0008610145178799253 1.0067269960677435e-05
95 2 -23.68291967639201 -23.689722 0.0034011618039944125 0.0006455663991762173 0.0006251287867311823 7.046463202752781e-06
96 2 -23.678972792340506 -23.690581 0.005804103829747831 7.440743975453254e-07 0 2.351667849321247e-07
97 2 -23.684102154479977 -23.688755 0.002326422760011937 0.0006510215418389465 0.0006251143895320279 8.03069560315337e-06
98 2 -23.673697689563422 -23.689312 0.007807155218289452 0.0008603705008136055 0.0008290597083443387 1.2755094106958787e-05
99 2 -23.684908080493532 -23.687388 0.0012399597532333217 0.001144248922658933 0.0011202374748239769 9.80422528299395e-06
100 2 -23.681765120904117 -23.690664 0.004449439547942191 0.0006357549997757361 0.000610940258945177 6.039081620546314e-06
101 2 -23.67452535847198 -23.68941 0.007442320764010191 0.0006109707447793867 0.0005883553348105209 7.479343478055146e-06
102 2 -23.683232527618536 -23.690035 0.003401236190732959 0.0009114851193382726 0.0008810062428836699 1.0600380306445258e-05
103 2 -23.675868567413467 -23.690015 0.007073216293266071 0.0008691580510109358 0.0008450195264016091 9.413575196536544e-06
104 2 -23.678580559673414 -23.690752 0.006085720163293118 0.0006235474021812889 0.0005996415596004001 6.79760160243687e-06
105 2 -23.682994318122955 -23.689825 0.003415340938522249 0.0009121092601742805 0.0008800215906442294 1.1017205728343759e-05
106 2 -23.678780424204245 -23.690562 0.0058907878978775585 0.0008835102823697731 0.0008560011682235019 9.575575009822501e-06
107 2 -23.678762498820802 -23.690622 0.005929750589599436 0.0008821088600551953 0.000839001787840765 1.484154072325706e-05
108 2 -23.684361396195886 -23.688764 0.002201301902056585 0.0009237282510390445 0.0008910185183260783 1.2094604314704313e-05
109 2 -23.683424088477466 -23.690011 0.003293455761266273 0.0006455203530625225 0.000619428769109088 6.989024763011862e-06
110 2 -23.684779721157128 -23.687696 0.001458139421435689 0.0011417974223522954 0.0010875899962761704 2.2136534231984154e-05
111 2 -23.67979745627183 -23.691019 0.0056107718640845405 0.0008874593669029308 0.0008540035128733372 1.1308580477191555e-05
112 2 -23.684417341300833 -23.689025 0.0023038293495840634 6.714174554235355e-07 0 2.644761324220822e-07
113 2 -23.682105456254597 -23.689952 0.003923271872702472 7.375812218853699e-07 0 2.8771010732978226e-07
114 2 -23.679373421246016 -23.69061 0.005618289376991825 0.0008858347692657053 0.0008580011655003739 9.722683764142723e-06
115 2 -23.68101018454217 -23.690595 0.004792407728913872 0.0008941992441716558 0.0008680069124148724 9.370872917176922e-06
116 2 -23.67745485895676 -23.690231 0.006388070521619937 0.0006184384244315436 0.0005925892337867774 8.312417497845068e-06
117 2 -23.678114521184114 -23.690469 0.006177239407943347 0.0008788046689057303 0.0008500294112558695 1.135289376741481e-05
118 2 -23.682809722962148 -23.690482 0.0038361385189258357 0.0009064559035649784 0.0008740102974221756 1.1795190018270526e-05
119 2 -23.674450464529215 -23.689613 0.007581267735393027 0.0008635816801045477 0.0008320192305469868 1.1873612228373534e-05
120 2 -23.685032339889062 -23.687426 0.0011968300554681122 0.0011440058847551826 0.0010957773496472721 1.9704967564355693e-05
121 2 -23.683041229835702 -23.689562 0.0032603850821484315 0.0006464166290786364 0.0006265237425668717 6.3017259818523085e-06
122 2 -23.68136426085711 -23.6904 0.004517869571445843 4.2678955701720965e-07 0 1.730266588865556e-07
123 2 -23.678449205498275 -23.690561 0.006055897250861975 0.0006225018024301119 0.0005982273815197696 6.582396239888844e-06
124 2 -23.6729400999284 -23.689107 0.0080834500357998 0.0008575379688677298 0.0008180073349304395 1.3916027317182547e-05
125 2 -23.681254362916775 -23.690145 0.004445318541613119 0.0008995456458075584 0.0008740766556772925 1.0851091176232613e-05
126 2 -23.677795567002565 -23.690482 0.0063432164987169415 0.0006205800368473517 0.0005939983164959308 8.129411118922432e-06
127 2 -23.68320022575309 -23.689864 0.003331887123454891 0.0009128887494939737 0.0008860124152629013 9.97773518384875e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.449419378703766 -46.437936 0.002870844675941342 0.000705950504695563 0.0012659494460680492 0.00015753512166872684
129 4 -46.45314527726211 -46.438504 0.0036603193155269054 0.0007168985571040177 0.0014925494966666934 0.00020422649261033217
130 4 -46.44682076243142 -46.436378 0.0026106906078560144 0.00048609813020589627 0.0008105923759819111 0.00011091933012498497
131 4 -46.453553786361475 -46.441551 0.0030006965903695004 0.0008594099339639397 0.0012836751925623551 0.00012412472935117254
132 4 -46.42401968271979 -46.416957 0.0017656706799478172 0.0007451662102957626 0.0011861458594962088 0.00012127805772441605
133 4 -46.45075505309354 -46.440495 0.002565013273384764 0.0007246800315514554 0.001212440514004708 0.000112940884683446
134 4 -46.4501022311289 -46.437972 0.0030325577822249983 0.0011124126101317094 0.0023582264522305743 0.00031785392004326927
135 4 -46.46241820880773 -46.44586 0.004139552201932517 0.0010738118173950623 0.0020339498518891753 0.00027141509525105016
136 4 -46.44739559022499 -46.435744 0.0029128975562482395 0.0008366669187907308 0.0016908494906407252 0.0002714270248048946
137 4 -46.4523451950874 -46.438209 0.0035340487718507063 0.0007011638052927166 0.0011600499989224602 0.00011030104550891649
138 4 -46.436395198985615 -46.42629 0.002526299746403282 0.0004829889532260058 0.0005297018029042378 1.4969276673955271e-05
139 4 -46.454636522212816 -46.443301 0.0028338805532044375 0.000855049650576536 0.0018184215682838787 0.000240503888951336
140 4 -46.45132385746417 -46.439002 0.003080464366041369 0.0009776437585130892 0.00141697353539154 0.00011509877956605194
141 4 -46.44219404554177 -46.432438 0.0024390113854426687 0.000891656214439314 0.0010104691979471716 5.9043520145981954e-05
142 4 -46.418380319460915 -46.412654 0.0014315798652280165 0.0010993862542432703 0.0018019597664764885 0.0001913311907029955
143 4 -46.45592339916342 -46.443231 0.003173099790855005 0.0006931717392810517 0.0016915909671075926 0.0002107572133399086
144 4 -46.441359969866 -46.431513 0.002461742466499217 0.0011445971318715439 0.001680544852123858 0.00013452706887024965
145 4 -46.444537305985634 -46.435608 0.0022323264964079215 0.0007081471778500367 0.0009593039143045338 5.897538398187311e-05
146 4 -46.45126272011768 -46.437689 0.0033934300294209407 0.0007229338514665403 0.00121770850370686 0.00014247445381611226
147 4 -46.437496373458806 -46.428447 0.002262343364701991 0.000867864751463189 0.002060081551783812 0.0003087196354824442
148 4 -46.442902438670636 -46.432255 0.0026618596676595274 0.0005285309397955911 0.0006274201144368897 5.646789678026117e-05
149 4 -46.45479908174587 -46.442315 0.0031210204364668925 0.0008613398116452813 0.002424436841825334 0.0004118852738909805
150 4 -46.4491473382548 -46.436613 0.0031335845636988324 0.00048299355466296397 0.0005321240456885968 3.906904265512921e-05
151 4 -46.44089704982219 -46.430825 0.0025180124555479466 0.0007516389807597636 0.0013999871427981042 0.0001679984937245813
152 4 -46.44330901223665 -46.43312 0.0025472530591610365 0.00048497405069819347 0.0007272771136231361 6.331929290980745e-05
153 4 -46.445140506317884 -46.434347 0.002698376579470363 0.0007119851107158859 0.0012844516339668068 0.0001587305590245058
154 4 -46.43963781187883 -46.430573 0.002266202969707365 0.0007257898993193184 0.0013157461761297276 0.00014305890610344686
155 4 -46.46201463789386 -46.445665 0.004087409473465087 0.0008319923093033667 0.0018078915896701322 0.0002729994886231354
156 4 -46.44734366291485 -46.435898 0.0028614157287112363 0.0007089367200740124 0.0018693009388538807 0.00026559356953761466
157 4 -46.452762489664075 -46.442107 0.00266387241601862 0.0005069910721633842 0.0006020930160697763 3.20520397482008e-05
158 4 -46.4468325732992 -46.434432 0.0031001433247990207 0.0008347024725946724 0.001092982159049268 9.517247927870162e-05
159 4 -46.45030335013113 -46.436308 0.003498837532783128 0.0009913871222190771 0.0018391508910364043 0.0002491233031157937
160 4 -46.432417043900685 -46.423938 0.002119760975171303 0.000772806787884136 0.001463463016273387 0.00019917724634433616
161 4 -46.43696424687772 -46.428115 0.002212311719430815 0.0005387066238281521 0.0008584497655658133 9.335923445015182e-05
162 4 -46.43547574961356 -46.4269 0.002143937403388918 0.0010053604428256185 0.001845719913746395 0.00024523739501887144
163 4 -46.431850118049105 -46.421142 0.0026770295122755527 0.0009126886536666611 0.0013091501059847952 9.422145071826975e-05
164 4 -46.441027930961106 -46.432233 0.002198732740277265 0.000693067649971399 0.0007253109677924358 2.4465462714840446e-05
165 4 -46.440926698023254 -46.429408 0.002879674505813057 0.000716045377322515 0.0010683276650915673 9.398920763591275e-05
166 4 -46.4596953136874 -46.445145 0.003637578421850307 0.000829526528946386 0.0017760382878755743 0.0002424181751468525
167 4 -46.445788311850016 -46.435868 0.002480077962504268 0.0010031418757190955 0.0023760747042128115 0.00039032325538086043
168 4 -46.45154490009953 -46.439663 0.002970475024881125 0.00047549471464965344 0.0011194034125372317 0.00011583612336009024
169 4 -46.43606532701218 -46.428287 0.0019445817530456821 0.0010326775350707046 0.001277000391542618 7.062829860555908e-05
170 4 -46.43233195759806 -46.424584 0.001936989399514033 0.0005466185588197962 0.0008032957114288611 5.904556381498672e-05
171 4 -46.41876087497477 -46.413045 0.0014289687436939147 0.000898111333554242 0.001248322073825501 7.402047965547677e-05
172 4 -46.4459263031756 -46.436994 0.0022330757938995305 0.0008463264356037182 0.0013319391878010044 0.00016929450698689207
173 4 -46.45734620651395 -46.443604 0.0034355516284865217 0.0007005851392968331 0.0011770463032523403 0.0001229937480123723
174 4 -46.453126827289395 -46.439718 0.0033522068223490464 6.681200597244037e-07 0 1.7738213842319502e-07
175 4 -46.449184795996594 -46.435527 0.003414448999148334 0.0008657925335408202 0.0009338393866184911 5.6362022101888726e-05
176 4 -46.445141875840086 -46.434787 0.002588718960021552 0.0008849577237860342 0.0011732919500277842 7.007852282798464e-05
177 4 -46.447851201242955 -46.434929 0.0032305503107394884 0.0010024999461875855 0.0013494917561808224 8.89771663234137e-05
178 4 -46.43668063344399 -46.426499 0.002545408360997925 0.0009092113563982125 0.0012489379488189155 9.236935401680624e-05
179 4 -46.44928974407235 -46.437025 0.0030661860180885014 0.000679125429535007 0.0009384188830154686 7.462556076495454e-05
180 4 -46.43879791448275 -46.428937 0.002465228620687654 0.0008989419018188531 0.0012863529842154521 0.0001091979537622268
181 4 -46.45410745956891 -46.442516 0.002897864892227986 0.0005036271216553942 0.0009485546900416443 0.00014198169596163382
182 4 -46.440549999688265 -46.428736 0.0029534999220661717 0.000753569691950087 0.001424321592899581 0.0001692032860306714
183 4 -46.44425960573283 -46.433359 0.0027251514332071736 0.0008908886238040454 0.001276381604380132 0.00010374432252975304
184 4 -46.452570815061335 -46.438799 0.003442953765333101 0.0006854672582463353 0.0008186940820599596 3.693276694005931e-05
185 4 -46.45476656604633 -46.441993 0.0031933915115835987 0.0007001708767027869 0.001887735150914979 0.00026731836107946375
186 4 -46.44945544693602 -46.439033 0.0026056117340047535 0.000678146609443502 0.0008215680130092699 5.2315758398335305e-05
187 4 -46.44853153732292 -46.436967 0.0028911343307296278 0.0008575232902583716 0.0014823235139469384 0.00018091399644054162
188 4 -46.43754325077113 -46.427245 0.002574562692782223 0.0008765266249276546 0.0012938856209109056 0.00010153953147381733
189 4 -46.45130192905549 -46.438046 0.0033139822638723615 0.0009900586652638432 0.0016272885423304622 0.00017530798770325166
190 4 -46.42806566799452 -46.420083 0.0019956669986296305 0.0011576950508046754 0.002395244872659161 0.00036599064760641295
191 4 -46.46059498681843 -46.445247 0.0038369967046065767 0.0006869039083528372 0.0012193309640946546 0.00012808375907259346
192 4 -46.45902578491614 -46.446044 0.0032454462290356645 0.0006819062158917779 0.0013053290772828128 0.0001405507747774808
193 4 -46.44720762643045 -46.434472 0.0031839066076120304 0.000703325022881084 0.0008323340675474 6.714689716682062e-05
194 4 -46.45647747546172 -46.44458 0.0029743688654289002 0.0004969728938963563 0.0009744208536356352 8.595927265328016e-05
195 4 -46.45401291565449 -46.441776 0.003059228913622647 0.0008612511957627774 0.0013392318693937952 0.00013998143985907477
196 4 -46.449301852659545 -46.436389 0.0032282131648866397 0.0010034770521085829 0.0017867411676009484 0.00020411915936211414
197 4 -46.45986189550887 -46.446416 0.0033614738772183017 0.0004885941548952357 0.0006588778338963909 6.598253885124087e-05
198 4 -46.46570340064071 -46.449806 0.003974350160177664 0.0009395124025975232 0.002135055034419488 0.0003147147519637318
199 4 -46.43461846516526 -46.427189 0.0018573662913148326 0.0007681988436073898 0.0010507882755341346 7.240029968244678e-05
200 4 -46.43616012447657 -46.427857 0.002075781119142306 0.0007642483539285146 0.001487666629322578 0.00018340351537923
201 4 -46.455742605042445 -46.44004 0.003925651260610508 0.0005000785385967342 0.0007572027469575109 5.818590300211718e-05
202 4 -46.44835282549148 -46.437214 0.002784706372871426 0.0007072954078741469 0.001505586264549461 0.00018004417850664442
203 4 -46.43161552104885 -46.422628 0.002246880262211093 0.0007344705923026889 0.0016017134575197897 0.000261614151837472
204 4 -46.45731094726628 -46.443535 0.0034439868165705434 0.0009771773334519929 0.0015903043733826552 0.0001702045887392074
205 4 -46.451408657952506 -46.439922 0.0028716644881257025 0.0008658041762478757 0.0015304933845005665 0.00015364490281955458
206 4 -46.44956962767398 -46.437675 0.002973656918495493 0.0011194422923626822 0.002440246094147064 0.00040760051381593423
207 4 -46.458382976509036 -46.445558 0.003206244127259339 0.0006753640327684268 0.0011339241597214515 0.00012024341245992897
208 4 -46.45126804209316 -46.439106 0.0030405105232897967 0.0009894135723765708 0.0018307310015400948 0.00024633504256952444
209 4 -46.458247107870704 -46.443073 0.0037935269676765415 0.00047494028856843247 0.0005766870901971016 2.8811397705682723e-05
210 4 -46.4535810167233 -46.4397 0.0034702541808240284 0.000695451613560991 0.0012041744059728225 0.00011613051104838937
211 4 -46.44815606063699 -46.436374 0.002945515159247236 0.000732135998739873 0.0014616565944160756 0.00022875618885867915
212 4 -46.43662351937913 -46.426557 0.002516629844782514 0.0007296579807710146 0.0013596242127882248 0.00012567024739534584
213 4 -46.44481234111997 -46.434009 0.0027008352799917645 0.0008676630827807315 0.0013911311943882213 0.00015482957278257402
214 4 -46.44728684773597 -46.436262 0.0027562119339918922 0.0011124531898204322 0.002503347159304918 0.000321807812023006
215 4 -46.44409607240256 -46.434505 0.002397768100639297 0.0008656176907214302 0.0010416371729157902 5.025623191107527e-05
216 4 -46.450927455206376 -46.438768 0.0030398638015931567 0.0008453593659793548 0.0010982850267576263 8.722900952302331e-05
217 4 -46.45107993491109 -46.440254 0.0027064837277723797 0.0004882485871519458 0.000606989291503565 5.841297913608722e-05
218 4 -46.4345724756743 -46.42286 0.002928118918575251 0.0004966701648346395 0.0007365242697969973 7.580604784418063e-05
219 4 -46.426038524017045 -46.418078 0.001990131004260931 0.001048972465692574 0.002028412186908765 0.0002481860774502455
220 4 -46.45342317134304 -46.440513 0.0032275428357593228 0.0006995827491520647 0.0011581899671470135 0.0001378524615981161
221 4 -46.41575493743931 -46.409824 0.0014827343598273757 0.0007527977912321165 0.0017595738120351758 0.00023929190531493625
222 4 -46.454925837789325 -46.440329 0.003649209447331714 0.0005005573352788652 0.0009534044262536227 0.00010692991399270485
223 4 -46.449973633999136 -46.43773 0.0030609084997834657 0.0006817503134942111 0.0009261803280139349 7.406594311803112e-05
224 4 -46.42531398593555 -46.416525 0.0021972464838881933 0.0005574123916332567 0.0007573664898845208 5.9990843004449606e-05
225 4 -46.45383418814403 -46.440293 0.0033852970360079837 0.0006952778504023734 0.0007725386721711737 1.896791248517456e-05
226 4 -46.452767752745416 -46.43839 0.0035944381863544095 0.0005074067215515944 0.0005612022808221648 1.704850225990601e-05
227 4 -46.45371472589328 -46.438916 0.0036996814733196715 0.0006927906637182431 0.0016508785539826967 0.00021608412579487103
128 4 -46.449419378925974 -46.437936 0.0028708447314933494 0.0007059505133084812 0.0012659494460680492 0.00015753512076100012
129 4 -46.45314527749997 -46.438504 0.003660319374992227 0.0007168985664583043 0.0014925494966666934 0.0002042264904337346
130 4 -46.44682076263085 -46.436378 0.0026106906577130218 0.0004860981356424103 0.0008105923759819111 0.00011091932920237398
131 4 -46.453553786617384 -46.441551 0.0030006966543467684 0.0008594099443741303 0.0012836751925623551 0.0001241247272083213
132 4 -46.42401968275066 -46.416957 0.0017656706876660877 0.0007451662195663626 0.0011861458594962088 0.0001212780555915735
133 4 -46.4507550533151 -46.440495 0.002565013328775123 0.0007246800410124954 0.001212440514004708 0.00011294088247624879
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135 4 -46.462418209170394 -46.44586 0.00413955229259777 0.001073811830047711 0.0020339498518891753 0.00027141509227204493
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157 4 -46.45276248990195 -46.442107 0.0026638724754874943 0.0005069910787645445 0.0006020930160697763 3.205203858753642e-05
158 4 -46.44683257349493 -46.434432 0.0031001433737323225 0.0008347024817846937 0.001092982159049268 9.51724775081036e-05
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170 4 -46.43233195768471 -46.424584 0.0019369894211767047 0.0005466185660161537 0.0008032957114288611 5.904556260487629e-05
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174 4 -46.45312682754692 -46.439718 0.0033522068867295474 6.681200718740723e-07 0 1.7738214107959876e-07
175 4 -46.449184796203376 -46.435527 0.0034144490508438707 0.000865792543995496 0.0009338393866184911 5.636202206742541e-05
176 4 -46.44514187600164 -46.434787 0.0025887190004105776 0.0008849577348891064 0.0011732919500277842 7.007852053764442e-05
177 4 -46.447851201438105 -46.434929 0.003230550359527129 0.0010024999582562678 0.0013494917561808224 8.89771637994948e-05
178 4 -46.436680633560286 -46.426499 0.0025454083900715574 0.0009092113680476021 0.0012489379488189155 9.236935163869281e-05
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183 4 -46.44425960590306 -46.433359 0.0027251514757651307 0.000890888635163522 0.001276381604380132 0.00010374432017535891
184 4 -46.45257081530044 -46.438799 0.003442953825109285 0.0006854672658252861 0.0008186940820599596 3.6932766004331286e-05
185 4 -46.45476656631985 -46.441993 0.003193391579962679 0.0007001708853420864 0.001887735150914979 0.00026731835901373666
186 4 -46.44945544715413 -46.439033 0.002605611788531803 0.000678146616607103 0.0008215680130092699 5.2315757519031026e-05
187 4 -46.44853153753994 -46.436967 0.0028911343849848947 0.000857523300337191 0.0014823235139469384 0.00018091399444218682
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193 4 -46.44720762661667 -46.434472 0.0031839066541667904 0.0007033250312619763 0.0008323340675474 6.714689695765923e-05
194 4 -46.456477475743 -46.44458 0.0029743689357495384 0.0004969729003449698 0.0009744208536356352 8.595927158535938e-05
195 4 -46.45401291592427 -46.441776 0.0030592289810673634 0.0008612512064685256 0.0013392318693937952 0.00013998143764363145
196 4 -46.44930185287857 -46.436389 0.0032282132196428392 0.001003477064400711 0.0017867411676009484 0.00020411915616563828
197 4 -46.4598618958385 -46.446416 0.003361473959625272 0.0004885941612462207 0.0006588778338963909 6.59825377597869e-05
198 4 -46.465703401059216 -46.449806 0.003974350264803306 0.0009395124134282893 0.002135055034419488 0.0003147147499676466
199 4 -46.43461846526176 -46.427189 0.0018573663154395348 0.0007681988537220233 0.0010507882755341346 7.240029726934928e-05
200 4 -46.436160124588845 -46.427857 0.0020757811472105203 0.0007642483639844951 0.001487666629322578 0.00018340351302859382
201 4 -46.4557426053117 -46.44004 0.003925651327923774 0.0005000785451022991 0.0007572027469575109 5.8185901987301594e-05
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209 4 -46.45824710817994 -46.443073 0.0037935270449853675 0.00047494029349713467 0.0005766870901971016 2.8811396836876527e-05
210 4 -46.45358101697879 -46.4397 0.0034702542446964912 0.0006954516219579099 0.0012041744059728225 0.00011613050909769742
211 4 -46.4481560608378 -46.436374 0.002945515209450633 0.0007321360082972425 0.0014616565944160756 0.00022875618657068044
212 4 -46.43662351949549 -46.426557 0.0025166298738721338 0.0007296579898175224 0.0013596242127882248 0.00012567024618391406
213 4 -46.444812341303525 -46.434009 0.0027008353258803908 0.0008676630931927456 0.0013911311943882213 0.0001548295707095537
214 4 -46.44728684794305 -46.436262 0.002756211985762036 0.001112453203002428 0.002503347159304918 0.0003218078100064462
215 4 -46.44409607256133 -46.434505 0.0023977681403319906 0.0008656177007674584 0.0010416371729157902 5.0256229020628154e-05
216 4 -46.45092745543461 -46.438768 0.0030398638586515148 0.0008453593757099486 0.0010982850267576263 8.722900761665125e-05
217 4 -46.45107993514264 -46.440254 0.00270648378565852 0.0004882485926118332 0.000606989291503565 5.841297820245444e-05
218 4 -46.43457247576127 -46.42286 0.0029281189403178587 0.0004966701706595455 0.0007365242697969973 7.580604691368892e-05
219 4 -46.42603852406048 -46.418078 0.0019901310151198004 0.0010489724785932855 0.002028412186908765 0.00024818607440587384
220 4 -46.453423171600726 -46.440513 0.00322754290018068 0.0006995827574996894 0.0011581899671470135 0.00013785245960116504
221 4 -46.41575493741922 -46.409824 0.0014827343548056149 0.0007527978003977089 0.0017595738120351758 0.0002392919031994346
222 4 -46.45492583806099 -46.440329 0.003649209515247165 0.000500557341772246 0.0009534044262536227 0.00010692991294765217
223 4 -46.44997363422784 -46.43773 0.0030609085569590633 0.00068175032098207 0.0009261803280139349 7.406594225394816e-05
224 4 -46.42531398597046 -46.416525 0.0021972464926154345 0.0005574123989936005 0.0007573664898845208 5.9990841807744687e-05
225 4 -46.453834188405146 -46.440293 0.003385297101287321 0.000695277858806999 0.0007725386721711737 1.8967912293370198e-05
226 4 -46.45276775298312 -46.43839 0.003594438245780651 0.0005074067281460455 0.0005612022808221648 1.704850117068961e-05
227 4 -46.453714726130436 -46.438916 0.0036996815326091337 0.0006927906718282024 0.0016508785539826967 0.0002160841239018438
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.7394482655523 -279.068761 0.013721363935320122 2.28460969343077 1.7563531607236627 0.04751025214599781
229 24 -279.901479218501 -279.784296 0.004882634104208232 0.9481136433761992 0.9057668890923312 0.024091449772313707
230 24 -279.9930345856975 -279.901657 0.0038073994040625316 0.27939758977984563 0.0015659463592345684 0.011278222410379452
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233 24 -279.1808012502911 -279.302158 0.00505653123787179 2.389118825580957 1.77196513720784 0.06278114764820786
234 24 -279.5890685934489 -279.55564 0.0013928580603727407 1.9510647839930457 1.4056265063522388 0.05372915561432038
235 24 -279.01008912315785 -279.246939 0.009868744868422633 1.5761033503710955 0.48139641510505654 0.08186316515288398
236 24 -279.18080522356894 -279.302157 0.005056324017961818 2.3891166528071888 1.7719533466996242 0.062781609356291
237 24 -279.0102375518639 -279.246935 0.009862393672338024 1.575285666789738 0.4809484797522494 0.08192552354174891
238 24 -279.99300016759975 -279.896025 0.004040631983322385 0.280726779872695 0.010605498385271668 0.011260870321238172
239 24 -279.6328051503678 -279.584237 0.0020236729319928295 1.5722786878300512 1.035836120943849 0.055112236945073785
240 24 -278.86075008027814 -279.124427 0.010986538321745343 2.385274712477521 1.8095458871694858 0.06238817072222416
241 24 -279.2919059177327 -279.379366 0.003644170094470193 1.7789672495623376 0.898269270570913 0.07654340664521103
242 24 -279.2918490653007 -279.37937 0.003646705612470195 1.7789303264177982 0.8980813549985325 0.0765504428711369
243 24 -278.8607478306313 -279.124427 0.01098663205703095 2.385274263310646 1.8095233743624317 0.0623840341632517
244 24 -279.9930345857347 -279.901657 0.003807399405611515 0.27939758793275427 0.001570374477632644 0.011277603658095122
245 24 -279.9061139337193 -279.79264 0.004728080571638316 0.836354716753427 0.8392614851641887 0.024245212527902658
246 24 -279.9930001675627 -279.896025 0.004040631981778138 0.2807267817318663 0.010602432928342438 0.011261323931269879
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248 24 -279.58907303076825 -279.55564 0.001393042948677703 1.9510568979099652 1.4056318995939159 0.053728279026709784
249 24 -279.9061247382989 -279.79264 0.004728530762453905 0.8363685611309098 0.8392625707893806 0.024247524167236068
228 24 -278.7394482593071 -279.068761 0.013721364195537452 2.284609718689456 1.7563531607236627 0.047510252637817364
229 24 -279.90147921486624 -279.784296 0.004882633952760784 0.9481136461245205 0.9057668890923312 0.02409144910826274
230 24 -279.99303458261545 -279.901657 0.0038073992756437747 0.27939758597398745 0.0015659463592345684 0.011278221883706752
231 24 -279.6325452234666 -279.584238 0.0020128009777735656 1.573381647804039 1.0355722476061242 0.055145795659648895
232 24 -279.9014816617923 -279.784283 0.004883277574677436 0.9481032764004523 0.905639618850677 0.024120425024002974
233 24 -279.1808012470109 -279.302158 0.0050565313745470535 2.389118841766866 1.77196513720784 0.06278114794723276
234 24 -279.5890685901647 -279.55564 0.0013928579235293153 1.9510647884483752 1.4056265063522388 0.05372915531233277
235 24 -279.0100891208006 -279.246939 0.009868744966640955 1.5761033617770357 0.48139641510505654 0.08186316549272438
236 24 -279.1808052202891 -279.302157 0.005056324154622871 2.389116668992982 1.7719533466996242 0.06278160965530682
237 24 -279.01023754951814 -279.246935 0.009862393770077915 1.5752856781872646 0.4809484797522494 0.08192552387914259
238 24 -279.99300016451934 -279.896025 0.004040631854972314 0.2807267760661926 0.010605498385271668 0.011260869795971743
239 24 -279.6328051473149 -279.584237 0.0020236728047891006 1.5722786881087718 1.035836120943849 0.055112236532260134
240 24 -278.86075007500716 -279.124427 0.010986538541369365 2.3852747367934777 1.8095458871694858 0.06238817138994236
241 24 -279.29190591584756 -279.379366 0.003644170173018324 1.7789672529824105 0.898269270570913 0.07654340655185218
242 24 -279.29184906341715 -279.37937 0.003646705690952009 1.7789303298387567 0.8980813549985325 0.0765504427779795
243 24 -278.86074782536025 -279.124427 0.01098663227665734 2.385274287626535 1.8095233743624317 0.06238403483096474
244 24 -279.9930345826525 -279.901657 0.0038073992771880207 0.2793975841268986 0.001570374477632644 0.011277603131408803
245 24 -279.90611393006293 -279.79264 0.004728080419288479 0.8363547197286747 0.8392614851641887 0.024245211837565554
246 24 -279.9930001644823 -279.896025 0.004040631853428067 0.28072677792536416 0.010602432928342438 0.011261323406017208
247 24 -278.8969699342131 -279.206496 0.012896919407789179 1.389133187992704 0.005326518562813801 0.06646589341735912
248 24 -279.5890730274841 -279.55564 0.0013930428118390144 1.9510569023653448 1.4056318995939159 0.05372827872472192
249 24 -279.9061247346421 -279.79264 0.004728530610087489 0.8363685641055141 0.8392625707893806 0.024247523476808107
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.1450219531061 -345.175835 0.0010271015631303725 2.7173194815531385 1.0573953217004513 0.13920385947177602
251 30 -346.82221855095827 -346.361714 0.015350151698608745 1.6322373406746344 1.2202849393785045 0.10106307930280616
252 30 -346.3071027511051 -345.795524 0.017052625036836844 2.4362466203491717 2.112860875265572 0.1171593386975761
253 30 -344.8860137251316 -345.164602 0.009286275828947055 3.314778754056722 1.765832198707454 0.1575967740115206
254 30 -346.96761300949913 -346.593523 0.012469666983304251 1.3282251157674765 0.011488671289579136 0.0867336498185037
255 30 -346.79472149565305 -346.396186 0.013284516521768335 1.7437079207608372 0.9954683928312341 0.09785709703019387
256 30 -345.0963509088773 -345.319406 0.007435169704090565 3.7551265007676657 1.7720408520962492 0.18048991477724038
257 30 -345.64880337532526 -345.594794 0.001800312510842635 3.4299601658904066 1.516014156909493 0.16692725113737225
258 30 -346.28571888962375 -345.98566 0.010001962987458531 2.7076655854534413 1.4062522652198646 0.13556734754690192
259 30 -345.7073698361222 -345.383994 0.01077919453740795 2.4642377601282117 0.9635743079908264 0.13377912514910825
260 30 -346.9672413410734 -346.582564 0.012822578035780907 1.3289966040893102 0.012674058702720292 0.08673654710107534
261 30 -345.3320821566872 -345.452139 0.004001894777093185 4.516038342910987 2.7877194059915715 0.15196211977514654
262 30 -346.967619835758 -346.593523 0.01246989452526653 1.3282094274196623 0.011488340001932391 0.08673288167501267
263 30 -345.5947013234218 -345.281949 0.01042507744739396 2.92411500943512 1.8731426858085318 0.13002077617960134
264 30 -346.1583458917757 -345.928661 0.007656163059190628 3.4276959707467967 2.1008744724980595 0.13299941673123533
265 30 -344.68524677482884 -345.111657 0.014213674172371309 4.880436585974544 3.3580683192526024 0.15177996964984894
266 30 -346.8149416092208 -346.367123 0.01492728697402678 1.700993869680609 1.3357971308825305 0.10138601832221064
267 30 -346.9671913031377 -346.582565 0.012820876771257872 1.328984677118204 0.012547437347920888 0.08673752876850419
268 30 -344.52988159074846 -344.91356 0.012789280308385286 4.310110664276153 3.4418344030629946 0.12938520055482258
269 30 -346.3482193275894 -345.836703 0.017050544252979687 2.17809600725934 1.6087691475914125 0.11778997921249337
270 30 -344.9148119330545 -344.984307 0.002316502231515945 3.5198661351465406 2.542628781803588 0.12205494129850322
271 30 -346.78546253014724 -346.393931 0.013051051004907777 1.9419773188976315 1.211680725041048 0.09899560054836498
250 30 -345.1450219568432 -345.175835 0.001027101438559915 2.717319499679994 1.0573953217004513 0.13920386014549993
251 30 -346.8222185533073 -346.361714 0.015350151776910554 1.6322373505016705 1.2202849393785045 0.10106308008738103
252 30 -346.3071027514305 -345.795524 0.017052625047682568 2.4362466345704155 2.112860875265572 0.11715934040491727
253 30 -344.8860137300628 -345.164602 0.00928627566457294 3.3147787648182785 1.765832198707454 0.15759677459384291
254 30 -346.9676130134673 -346.593523 0.012469667115576991 1.3282251202825368 0.011488671289579136 0.08673365031638364
255 30 -346.7947214991107 -346.396186 0.01328451663702405 1.74370792575843 0.9954683928312341 0.09785709759141853
256 30 -345.0963509162938 -345.319406 0.0074351694568747465 3.755126513647356 1.7720408520962492 0.18048991567294914
257 30 -345.64880338408415 -345.594794 0.0018003128028055925 3.4299601712015977 1.516014156909493 0.1669272517426642
258 30 -346.285718895414 -345.98566 0.01000196318046657 2.7076655862160015 1.4062522652198646 0.13556734799032985
259 30 -345.7073698391984 -345.383994 0.010779194639947793 2.464237777446536 0.9635743079908264 0.1337791262699934
260 30 -346.96724134503745 -346.582564 0.012822578167915329 1.3289966086276446 0.012674058702720292 0.08673654759761897
261 30 -345.33208216292525 -345.452139 0.004001894569158063 4.516038370173579 2.7877194059915715 0.1519621212043802
262 30 -346.96761983972635 -346.593523 0.012469894657544955 1.32820943193482 0.011488340001932391 0.08673288217290438
263 30 -345.59470132175073 -345.281949 0.0104250773916912 2.924115037210077 1.8731426858085318 0.13002077736837617
264 30 -346.15834589617145 -345.928661 0.007656163205715908 3.42769598407406 2.1008744724980595 0.1329994175087987
265 30 -344.68524677774525 -345.111657 0.014213674075157693 4.880436619287929 3.3580683192526024 0.15177997132390195
266 30 -346.81494161138227 -346.367123 0.014927287046075814 1.7009938797612718 1.3357971308825305 0.10138601907418576
267 30 -346.96719130710386 -346.582565 0.0128208769034624 1.328984681641772 0.012547437347920888 0.08673752926513331
268 30 -344.52988158896176 -344.91356 0.012789280367942031 4.310110693492451 3.4418344030629946 0.1293852017849172
269 30 -346.34821932925405 -345.836703 0.01705054430846834 2.1780960207619784 1.6087691475914125 0.11778998120095772
270 30 -344.914811928972 -344.984307 0.0023165023676009846 3.5198661673809766 2.542628781803588 0.12205494241605823
271 30 -346.785462532995 -346.393931 0.013051051099832496 1.9419773280059835 1.211680725041048 0.09899560127787288
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.7443800566648 -1105.601723 0.008573429433351976 31.159377226495753 31.398538862958276 0.5823254404455682
273 100 -1098.9963437988415 -1099.673012 0.006766682011584635 34.32632756117814 32.03167217885341 0.635215094398183
274 100 -1123.749900852321 -1121.31506 0.02434840852321031 23.698932659250772 20.81076453205443 0.48399813896176114
272 100 -1104.744380072961 -1105.601723 0.008573429270390988 31.159377129652782 31.398538862958276 0.5823254419880842
273 100 -1098.9963438631944 -1099.673012 0.006766681368055742 34.32632743250659 32.03167217885341 0.6352150927472685
274 100 -1123.749900859699 -1121.31506 0.024348408596990792 23.69893273343814 20.81076453205443 0.48399813863344215
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.9930004515265 -279.911828 0.003382185480269584 0.28072705043497614 0.00275309353273731 0.011629153339646866
276 48 -551.0944516297462 -555.359452 0.08885417438028753 6.531048630662014 0.003020630397781231 0.1946214793563684
277 40 -458.2093417448757 -459.216162 0.025170506378107405 5.604001982315126 5.046136400330455 0.10969248572130982
278 40 -459.8569274530622 -461.144076 0.03217871367344429 2.687848595765766 0.005582740008275506 0.08164260429817354
279 24 -279.89627101498206 -279.635146 0.010880208957585088 1.2363350241815605 1.2887998367287297 0.008642248474541448
280 30 -346.96761341109266 -346.592525 0.01250294703642112 1.328224327858644 0.008446203407448815 0.086677519324025
281 30 -345.88769685164976 -345.744506 0.004773028388325429 3.991628197015428 3.1249613669778387 0.08608541934643417
275 24 -279.9930004484461 -279.911828 0.0033821853519195124 0.28072704662845493 0.00275309353273731 0.011629152810680707
276 48 -551.0944516605144 -555.359452 0.08885417373928324 6.531048631761295 0.003020630397781231 0.194621479479966
277 40 -458.20934176413056 -459.216162 0.025170505896736018 5.604001956168945 5.046136400330455 0.1096924854713811
278 40 -459.8569274546469 -461.144076 0.03217871363382727 2.68784857632361 0.005582740008275506 0.08164260412769238
279 24 -279.89627101124137 -279.635146 0.010880208801722802 1.236335024956667 1.2887998367287297 0.00864224831463059
280 30 -346.967613415061 -346.592525 0.012502947168699544 1.3282243323737228 0.008446203407448815 0.08667751982190501
281 30 -345.88769685767164 -345.744506 0.004773028589054699 3.991628187104166 3.1249613669778387 0.08608541891142968
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818310026 -66.990732 0.06542797711246706 5.162397238421935e-15 0 8.472317176525893e-16
283 8 -72.6768867793193 -72.957807 0.03511502758508733 3.450444433370401e-14 0 5.203375346337265e-15
284 8 -94.20689135298711 -94.145745 0.0076432941233886 1.5278593372089757e-14 0 1.9637272040590792e-15
285 8 -94.4395993074837 -94.554682 0.014385336564536999 5.8510330413733755e-15 0 8.525411836200019e-16
286 8 -79.3984348110774 -79.438363 0.0049910236153252185 1.998785990401569e-14 0 3.0099620712542574e-15
287 8 -69.38881648951565 -69.627817 0.029875063810543168 5.044642530474662e-15 0 8.145972322607756e-16
288 8 -83.05446755824201 -82.604907 0.05619506978025157 6.427417119392086e-15 0 8.550741133669012e-16
289 8 14.369139625431007 14.89048 0.06516754682112413 4.84601644643244e-14 0 7.83903468757711e-15
290 8 -94.133706385159 -94.367599 0.029236576855124596 2.0150228330587247e-14 0 2.7907116802326154e-15
291 8 -89.38604869443829 -89.248227 0.017227711804785883 5.1960791700510046e-15 0 8.550741133669012e-16
292 8 -87.49613314347386 -87.211997 0.03551701793423234 6.405265300271559e-15 0 9.094287822808411e-16
293 8 -93.42132541779388 -93.66897 0.030955572775765106 2.701239645333754e-15 0 4.668997238718542e-16
294 8 -8.05220200753306 -7.989166 0.007879500941632478 5.469701115047549e-14 0 8.744291550248409e-15
295 8 -85.37693466792821 -84.982834 0.049262583491026746 3.4952486969161013e-15 0 5.462933346430295e-16
296 8 -92.37316599391163 -92.536373 0.020400875761046322 2.1540963251326565e-14 0 3.579023651519482e-15
297 8 -26.571488018597275 -26.77612 0.025578997675340442 5.890016476542825e-14 0 1.0014916219474456e-14
298 8 -77.90862143708738 -77.544107 0.045564304635922426 4.293010229870643e-15 0 6.544967114570829e-16
299 8 -80.55559421283608 -80.114217 0.055172151604510944 4.985303726485602e-15 0 8.281858994892607e-16
300 8 -41.83480738427714 -42.143041 0.03852920196535692 4.3012832417630756e-14 0 7.214165814925402e-15
301 8 -91.02064651827457 -91.040671 0.0025030602156785875 5.5631521665529974e-15 0 1.0070792579493688e-15
302 8 -84.768606967754 -84.499231 0.03367199596925019 3.8213402798557585e-14 0 7.300583748648393e-15
303 8 -60.71230661251471 -61.825173 0.1391082984356613 1.1980764046296605e-14 0 2.036637640941604e-15
304 8 -91.5811953403846 -91.156873 0.053040292548073964 4.892396793364724e-15 0 8.239642872801453e-16
305 8 -54.28632785198611 -54.658744 0.04655201850173629 9.072058922825597e-14 0 1.6734325870548956e-14
306 8 -72.2925098756604 -72.277255 0.001906859457550425 1.8600038072392838e-15 0 3.0444397003392965e-16
307 8 -75.14362522410008 -74.923334 0.027536403012510036 2.74621971774884e-15 0 4.414509845636812e-16
308 8 -64.41770167359788 -64.798066 0.047545540800266295 1.631076052179148e-14 0 2.268440065419005e-15
309 8 -93.30049447196781 -93.048342 0.03151905899597551 1.1537164371293923e-14 0 1.923203129817466e-15
310 8 -63.56337379436874 -64.38702 0.10295577570390879 4.0725232887422366e-15 0 7.032044940559942e-16
311 8 -88.81213090087957 -88.352871 0.05740748760994663 1.4862161705963266e-14 0 2.4484176260515986e-15
282 8 -66.4673081888459 -66.990732 0.06542797639426112 4.8208282971221125e-15 0 7.92804768593817e-16
283 8 -72.67688678085484 -72.957807 0.03511502739314487 1.1161724320478583e-14 0 1.7719477505654761e-15
284 8 -94.2068913509186 -94.145745 0.007643293864823875 1.466391553889347e-14 0 2.180818241470286e-15
285 8 -94.43959930486632 -94.554682 0.014385336891709954 5.034946340230828e-15 0 8.199499232658338e-16
286 8 -79.3984348152026 -79.438363 0.004991023099673697 2.1546822716008908e-14 0 3.3449805425522783e-15
287 8 -69.38881649399598 -69.627817 0.029875063250502265 5.122223525111041e-15 0 8.149586329849375e-16
288 8 -83.05446756046187 -82.604907 0.0561950700577345 6.397279168595055e-15 0 1.0253661345919578e-15
289 8 14.369139614877858 14.89048 0.06516754814026782 4.7979214218640964e-14 0 7.688619706180955e-15
290 8 -94.13370638338674 -94.367599 0.02923657707665761 1.3671674721379877e-14 0 2.0852940258459737e-15
291 8 -89.386048697349 -89.248227 0.01722771216862462 4.933451396482916e-15 0 8.302820236893993e-16
292 8 -87.49613314640531 -87.211997 0.03551701830066456 9.87986532562606e-15 0 1.3152095153697492e-15
293 8 -93.42132541767985 -93.66897 0.030955572790018593 2.2327493488366155e-15 0 3.902086724878219e-16
294 8 -8.052202007592214 -7.989166 0.007879500949026785 9.198758734268661e-14 0 1.4306241918835467e-14
295 8 -85.37693467055206 -84.982834 0.049262583819007943 3.8474790156167616e-15 0 6.070086563022178e-16
296 8 -92.37316599534343 -92.536373 0.020400875582071265 1.6088316334083143e-14 0 2.578521886749859e-15
297 8 -26.57148801242368 -26.77612 0.025578998447040036 5.97986180516199e-14 0 1.0192262419868298e-14
298 8 -77.90862143909192 -77.544107 0.04556430488648999 3.4862642358859496e-15 0 5.366077952354923e-16
299 8 -80.55559421478944 -80.114217 0.05517215184868007 6.363425858441592e-15 0 9.549652735252323e-16
300 8 -41.83480737520617 -42.143041 0.03852920309922858 4.2976762575581656e-14 0 7.386075086027243e-15
301 8 -91.02064652068412 -91.040671 0.002503059914484851 4.259921767533817e-15 0 6.287649798967602e-16
302 8 -84.7686069697694 -84.499231 0.033671996221174894 4.814151093498123e-14 0 8.8345491223533e-15
303 8 -60.7123066202226 -61.825173 0.13910829747217512 1.5733051612952117e-14 0 2.8704975318002055e-15
304 8 -91.58119533901188 -91.156873 0.053040292376485 3.911663149021405e-15 0 6.343847611574768e-16
305 8 -54.28632784390444 -54.658744 0.0465520195119451 1.0253446166708242e-13 0 1.7639752296781045e-14
306 8 -72.29250987898654 -72.277255 0.0019068598733174014 3.1671245913790756e-15 0 5.551657224212025e-16
307 8 -75.14362522656545 -74.923334 0.027536403320681302 4.071312482049971e-15 0 6.190161953624947e-16
308 8 -64.41770167006563 -64.798066 0.04754554124179755 1.449178730529343e-14 0 2.2996650879865874e-15
309 8 -93.30049447148099 -93.048342 0.03151905893512286 8.35142250463365e-15 0 1.365989705246276e-15
310 8 -63.56337380126594 -64.38702 0.10295577484175844 3.880488647462743e-15 0 6.213653000695466e-16
311 8 -88.81213089928542 -88.352871 0.05740748741067847 1.6071268714912122e-14 0 2.3838172466076704e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.38921524040894 -16.763625 0.18720487979553013 1.3632057083724538e-15 0 4.787836793695988e-16
313 2 16.19624648388732 16.314145 0.058949258056339104 7.664465778613729e-14 0 3.0678584672649833e-14
314 2 -21.242304448441345 -21.209071 0.01661672422067184 1.7284990487480306e-15 0 6.221872424589104e-16
315 2 -15.805603049452447 -15.780524 0.012539524726223661 2.331952514279089e-14 0 9.00054047496083e-15
316 2 -19.055415658365142 -19.002205 0.02660532918257097 3.569220686793367e-15 0 1.2388362249919338e-15
317 2 -22.674158243446442 -22.620568 0.026795121723221627 1.925314873978309e-15 0 6.962023550253585e-16
318 2 4.042473602616135 4.096885 0.027205698691932678 9.862006555567875e-15 0 2.722359374966269e-15
319 2 56.21038667960901 56.26276 0.026186660195495648 1.357251878256382e-13 0 4.423049236528988e-14
320 2 -22.55810417013209 -22.585113 0.013504414933954934 4.963206056642269e-15 0 2.016905161402368e-15
321 2 -21.7599764123126 -21.795501 0.01776229384370076 8.247656978545918e-16 0 2.3592239273284576e-16
322 2 33.30762745037675 33.110078 0.09877472518837394 3.5696055912600875e-14 0 1.278895970605968e-14
323 2 -20.821568983538818 -20.885998 0.032214508230591576 4.552252871008668e-16 0 1.5265566588595902e-16
324 2 -23.55238606002307 -23.601336 0.024474969988464323 2.045537662463911e-15 0 7.433154569289058e-16
325 2 -23.171474216636724 -23.207313 0.017919391681637364 9.738518782755296e-16 0 3.617047110490859e-16
326 2 -19.78175681554843 -19.898089 0.05816609222578428 7.91630789932488e-15 0 3.226585665316861e-15
327 2 -23.450283635937442 -23.405474 0.02240481796872018 2.0971192565652682e-15 0 7.690607410163844e-16
328 2 -4.653024677417067 -4.781324 0.06414966129146649 5.8860565834131565e-15 0 2.230276148947515e-15
329 2 -18.675358793431403 -18.864936 0.09478860328429839 5.426552206482569e-16 0 1.6422048905913775e-16
330 2 -17.53441810883746 -17.813086 0.139333945581269 5.302695275805846e-16 0 1.8041124150158794e-16
331 2 -11.048380150801584 -11.197201 0.07441042459920766 1.3079207611476019e-14 0 3.7342814026194065e-15
332 2 -23.68490965603446 -23.696705 0.005897671982770802 1.6451773936600698e-15 0 5.779520380796063e-16
312 2 -16.389215240109174 -16.763625 0.1872048799454138 7.131886835281874e-16 0 2.5673907444456745e-16
313 2 16.19624648204499 16.314145 0.05894925897750447 1.0758937083694473e-13 0 4.134655580874854e-14
314 2 -21.24230445022695 -21.209071 0.016616725113474118 3.784247577135422e-15 0 1.0685899054598496e-15
315 2 -15.805603050483889 -15.780524 0.01253952524194446 1.0991167629438667e-14 0 3.2899030721900147e-15
316 2 -19.05541566192212 -19.002205 0.026605330961059437 7.503600839560386e-15 0 2.28098335281842e-15
317 2 -22.67415824397412 -22.620568 0.026795121987060355 1.3994047719303915e-15 0 4.753142324176451e-16
318 2 4.042473600850101 4.096885 0.02720569957494945 1.2993591599017193e-14 0 4.418918934471587e-15
319 2 56.21038667912165 56.26276 0.02618666043917628 1.4327690368726138e-13 0 5.703402132038666e-14
320 2 -22.558104170525418 -22.585113 0.013504414737290915 3.5156575503168003e-15 0 1.3877787807814457e-15
321 2 -21.759976412770285 -21.795501 0.017762293614858038 6.150224720102942e-16 0 1.896631000401309e-16
322 2 33.30762745304751 33.110078 0.09877472652375374 4.931411180590998e-14 0 1.4199868133187484e-14
323 2 -20.821568983946094 -20.885998 0.03221450802695358 7.400908567086408e-16 0 2.4517425127138875e-16
324 2 -23.5523860606993 -23.601336 0.024474969650350786 2.4181758931676518e-15 0 8.610959529332477e-16
325 2 -23.17147421700574 -23.207313 0.017919391497128956 9.173214397138573e-16 0 2.8306453459441193e-16
326 2 -19.7817568158045 -19.898089 0.05816609209774981 6.653614150193234e-15 0 2.6737871176389185e-15
327 2 -23.45028363531025 -23.405474 0.02240481765512392 1.5819622395148761e-15 0 6.005034432673048e-16
328 2 -4.6530246760101175 -4.781324 0.0641496619949411 2.864302471097802e-14 0 8.40473524110763e-15
329 2 -18.675358793490656 -18.864936 0.09478860325467231 9.706518061561703e-16 0 3.191891195797325e-16
330 2 -17.534418108698432 -17.813086 0.13933394565078316 4.311058334485492e-16 0 1.457167719820518e-16
331 2 -11.048380148675298 -11.197201 0.07441042566235101 1.0355002676998783e-14 0 3.3188151301229616e-15
332 2 -23.68490965581021 -23.696705 0.0058976720948962225 1.7442327536192564e-15 0 6.022381667432816e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.133479216541996 -19.075994 0.014371304135498697 1.0221590739507013e-14 0 2.4624659498261267e-15
334 4 -35.26070621184838 -34.873619 0.09677180296209542 9.322731887965214e-16 0 2.5151683398042895e-16
335 4 -43.933664531063805 -43.950003 0.004084617234049404 9.506126369345822e-16 0 2.266705341943028e-16
336 4 -41.03690481023066 -40.991909 0.011248952557664893 3.4142067027882554e-15 0 8.31004825137723e-16
337 4 -43.42242782421354 -43.453929 0.007875293946614903 1.450741319694296e-14 0 4.137589928879595e-15
338 4 -42.67380781325659 -42.686077 0.003067296685852483 1.431268950209347e-15 0 3.527271067819508e-16
339 4 -33.58853811932694 -33.224653 0.09097127983173436 1.052142322680262e-15 0 2.594857199481974e-16
340 4 -27.011636578458248 -26.862709 0.03723189461456222 9.215889450062408e-15 0 2.3424173652889566e-15
341 4 -25.59009146762819 -25.519883 0.017552116907047832 3.8286726537035456e-16 0 1.0986582014519779e-16
342 4 3.4418818001753904 3.463071 0.005297299956152357 3.316135533511723e-14 0 8.355450346727323e-15
343 4 -31.907218211272365 -31.59595 0.0778170528180917 1.7165770311075508e-15 0 3.9696255541935937e-16
344 4 -45.06026254963107 -45.100466 0.01005086259223198 2.2237314675610993e-15 0 4.667651715658967e-16
345 4 -46.03951745030076 -46.052258 0.003185137424811302 9.103448001003946e-16 0 2.1163626406917047e-16
346 4 -30.242968448824957 -30.001189 0.060444862206239236 9.061518658552128e-16 0 2.0628753335157532e-16
347 4 -22.958084051620073 -22.8504 0.026921012905018138 1.0727609782522257e-15 0 2.863016536810055e-16
348 4 -9.129806455296603 -9.164691 0.008721136175849242 1.2590722050725428e-14 0 3.0614074643386946e-15
349 4 -24.21762173791522 -24.150343 0.016819684478805108 9.984595758094543e-16 0 2.714842239903703e-16
350 4 -46.44757243296695 -46.426795 0.005194358241737973 2.98065677887581e-15 0 7.332097891795305e-16
351 4 -28.620710200541343 -28.451145 0.04239130013533554 5.290300551326038e-15 0 1.5029933316442385e-15
352 4 40.31514224576261 40.341566 0.00660593855934799 3.997208056362199e-14 0 9.902212835371507e-15
353 4 19.512005121015648 19.617912 0.02647671974608823 2.7837864834308918e-14 0 6.774187664344683e-15
354 4 -27.06317231086772 -26.954384 0.02719707771692992 1.1172858204779314e-15 0 2.9172266454343304e-16
355 4 -46.36817163527526 -46.323696 0.011118908818815498 3.543316124651e-15 0 9.963095163693463e-16
356 4 -45.87280132422868 -45.828947 0.010963581057170657 5.025723544441941e-15 0 1.3900917454160815e-15
357 4 -38.471378513401724 -38.16029 0.07777212835043024 6.032175072650404e-16 0 1.3487475025719675e-16
358 4 -33.06764734404016 -32.919741 0.036976586010039725 4.89538442413305e-15 0 1.1271365785159304e-15
359 4 -41.34512954707781 -41.272675 0.018113636769452768 1.03624818310742e-14 0 2.9737180961298773e-15
360 4 -39.95828656057525 -39.753322 0.05124114014381398 9.32544965104106e-16 0 2.1373706239122378e-16
361 4 -37.66196898836539 -37.547435 0.028633497091346882 2.6773096579677817e-15 0 7.35884154538328e-16
362 4 -36.89708070867522 -36.52595 0.09278267716880428 1.0122066887792606e-15 0 2.6707513515559594e-16
363 4 -45.03333642344826 -45.016087 0.0043123558620656866 1.4448195145619997e-15 0 3.327777868082175e-16
333 4 -19.133479223633053 -19.075994 0.014371305908262855 6.045872252818293e-15 0 1.4696721848765175e-15
334 4 -35.26070620702978 -34.873619 0.09677180175744482 3.5448875602114312e-15 0 9.915932369190343e-16
335 4 -43.933664531175744 -43.950003 0.004084617206064678 1.0921734141836007e-15 0 2.544261098099317e-16
336 4 -41.0369048112608 -40.991909 0.011248952815199331 2.8052448137822383e-15 0 6.670734566579147e-16
337 4 -43.42242782792315 -43.453929 0.007875293019212748 1.9801896897035756e-15 0 5.202871644077964e-16
338 4 -42.673807813739046 -42.686077 0.0030672965652378537 1.0275893170407135e-15 0 2.6147342393108747e-16
339 4 -33.58853811510028 -33.224653 0.0909712787750685 1.6950085966709044e-15 0 4.701100619897147e-16
340 4 -27.011636581153457 -26.862709 0.03723189528836457 6.227867771254116e-15 0 1.425876680266315e-15
341 4 -25.59009146884823 -25.519883 0.017552117212057183 1.2380360619333159e-15 0 3.365363543395006e-16
342 4 3.4418818064092167 3.463071 0.005297298397695771 2.8707062050140306e-14 0 7.419412306752804e-15
343 4 -31.907218208353036 -31.59595 0.07781705208825951 6.619191984569897e-16 0 1.2114152273904702e-16
344 4 -45.06026254948686 -45.100466 0.010050862628284918 2.5320551120383192e-15 0 5.432100397874321e-16
345 4 -46.03951744926884 -46.052258 0.0031851376827898292 1.44477369230461e-15 0 2.9432474975739825e-16
346 4 -30.242968447572217 -30.001189 0.0604448618930542 4.592899490213245e-16 0 1.0935985913137121e-16
347 4 -22.958084048967695 -22.8504 0.02692101224192367 8.719177329338354e-16 0 1.8164000396373817e-16
348 4 -9.129806457306298 -9.164691 0.008721135673425362 1.1120261827688295e-14 0 2.480636500610626e-15
349 4 -24.21762173782495 -24.150343 0.016819684456237383 1.9661389854864672e-16 0 4.972873964466847e-17
350 4 -46.447572433177605 -46.426795 0.005194358294401624 2.028721836811425e-15 0 5.342948306008566e-16
351 4 -28.620710200848578 -28.451145 0.04239130021214432 4.449771730658589e-15 0 1.2227632101291519e-15
352 4 40.3151422412473 40.341566 0.0066059396881748 4.720695086589e-14 0 9.686053415363998e-15
353 4 19.512005125287665 19.617912 0.026476718678083877 4.38463417304944e-14 0 9.471073667698041e-15
354 4 -27.0631723121382 -26.954384 0.027197078034549627 1.2133159977955172e-15 0 2.684484579074109e-16
355 4 -46.36817163641973 -46.323696 0.011118909104933294 2.5691623642059962e-15 0 6.20452763241038e-16
356 4 -45.872801325253796 -45.828947 0.010963581313449211 2.5650736085459075e-15 0 6.377999980008061e-16
357 4 -38.47137851006442 -38.16029 0.07777212751610385 1.0725993187613938e-15 0 2.279715768012854e-16
358 4 -33.06764734202646 -32.919741 0.03697658550661487 8.969255165537054e-15 0 2.232010872423492e-15
359 4 -41.34512954728281 -41.272675 0.01811363682070244 1.056506427044759e-14 0 2.9796631380423397e-15
360 4 -39.958286559041944 -39.753322 0.05124113976048683 1.0979941076659264e-15 0 2.4951104672644097e-16
361 4 -37.66196898527012 -37.547435 0.028633496317530316 2.4302674148272154e-15 0 5.707240235963695e-16
362 4 -36.89708070416236 -36.52595 0.09278267604059032 1.1784701288024056e-15 0 2.7372490848017367e-16
363 4 -45.03333642381238 -45.016087 0.004312355953095093 3.320168285653927e-15 0 8.355584742621621e-16

2
examples/PACKAGES/pod/Ta/in.fitpod
View File

@ -1,5 +1,5 @@
# Demonstrate fitpod for POD potential
units metal
fitpod Ta_pod.txt Ta_data.txt
fitpod Ta_param.pod Ta_data.pod

3
potentials/Ta_param.pod
View File

@ -30,3 +30,6 @@ fourbody_snap_twojmax 0
# quadratic POD potential
quadratic_pod_potential 0
# Add the following basename to the name of output files
basename_for_output_files Ta

2
src/ML-POD/mlpod.cpp
View File

@ -38,7 +38,7 @@ using MathSpecial::powint;
#define MAXLINE 1024
MLPOD::podstruct::podstruct() :
filenametag(""), twobody{5, 10, 10}, threebody{4, 8, 8, 5}, fourbody{0, 0, 0, 0}, pbc(nullptr),
filenametag("pod"), twobody{5, 10, 10}, threebody{4, 8, 8, 5}, fourbody{0, 0, 0, 0}, pbc(nullptr),
elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0},
quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0},
besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr),