mirror of https://github.com/lammps/lammps.git
125 lines
19 KiB
Plaintext
125 lines
19 KiB
Plaintext
atomtypes:
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Zn
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mass:Zn:
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65.380000
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fingerprintsperelement:Zn:
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2
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fingerprints:Zn_Zn:
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radialscreened_0
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fingerprints:Zn_Zn_Zn:
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bondscreened_0
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fingerprintconstants:Zn_Zn:radialscreened_0:re:
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2.648925
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fingerprintconstants:Zn_Zn:radialscreened_0:rc:
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8.000000
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fingerprintconstants:Zn_Zn:radialscreened_0:alpha:
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6.950000 6.950000 6.950000 6.950000 6.950000
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fingerprintconstants:Zn_Zn:radialscreened_0:dr:
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5.351075
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fingerprintconstants:Zn_Zn:radialscreened_0:o:
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-1
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fingerprintconstants:Zn_Zn:radialscreened_0:n:
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3
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fingerprintconstants:Zn_Zn_Zn:bondscreened_0:re:
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2.648925
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fingerprintconstants:Zn_Zn_Zn:bondscreened_0:rc:
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8.000000
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fingerprintconstants:Zn_Zn_Zn:bondscreened_0:alphak:
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1.000000 2.000000 6.000000 9.000000
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fingerprintconstants:Zn_Zn_Zn:bondscreened_0:dr:
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5.351075
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fingerprintconstants:Zn_Zn_Zn:bondscreened_0:k:
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4
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fingerprintconstants:Zn_Zn_Zn:bondscreened_0:m:
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8
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screening:Zn_Zn_Zn:Cmax:
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2.900000
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screening:Zn_Zn_Zn:Cmin:
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0.490000
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networklayers:Zn:
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3
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layersize:Zn:0:
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37
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layersize:Zn:1:
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20
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layersize:Zn:2:
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1
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weight:Zn:0:
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-8.227395992590568e-01 8.402693564583156e+01 1.815585281022566e+02 3.000818198361154e+02 8.058422277681002e+02 -1.403423249457104e-01 -4.684885440242636e+00 -3.155059737214863e-01 -2.142423225472274e+00 7.823448914070521e-01 4.907619438732473e-01 1.420542355841920e-01 1.064109507072471e-02 -2.394985427255821e+00 3.280371336927642e+01 8.137788321401858e-02 2.629017584969349e+01 -8.912535171174423e-01 -4.233130590820435e+01 -1.174851039901424e+01 6.427637350191217e+00 -4.010724778979453e+03 -2.572481944694466e+02 5.177792533304703e+03 -3.183707922594705e+03 -3.712788300100658e+03 -9.680749251221494e+03 -8.127603073207721e+03 1.085288392028389e+03 1.651460584536785e+05 1.366136537742037e+04 -1.975829808487097e+04 2.671717127180303e+05 7.046034181257843e+03 -2.209888878104767e+05 1.075612168134570e+05 -6.389420350760744e+04
|
|
-2.624614355513467e+02 -3.322920155334897e+02 -1.007253674048416e+02 -6.883995238526846e+02 -4.148158619112295e+02 6.668773877535907e-02 3.559694252206691e-01 -4.769307092246022e-02 8.414135633745047e-02 -1.523737480373382e+00 -2.629764000142077e+00 -1.091241060801898e+00 7.535210785482911e-01 2.173769394429124e+00 -1.334593827215766e+01 -4.494096915372464e+00 1.355288539130498e+01 1.022271563912265e+01 1.654684914913852e+00 8.273397323601738e+00 6.320909889323898e+00 1.604941942575870e+03 3.850446876423065e+03 5.019480656839593e+03 -1.550436687524828e+03 -4.079558821492986e+03 -3.190561267686891e+03 1.668057826215280e+03 2.678008069427244e+02 -2.388105125932132e+02 -1.486451119986938e+05 -3.080703509002728e+05 -2.089720798558507e+05 7.306594469099441e+04 3.777534507727789e+05 2.147884436501953e+05 3.010899184939094e+03
|
|
-2.174728682280671e+03 -7.854909989734913e+02 1.577337427124105e+03 7.392879338718672e+02 -2.031293222927472e+03 9.815697575740177e-01 -4.060742228028013e+00 1.771054166594305e+00 4.338042973986315e+00 -1.950709589059402e+00 1.383564405552985e+01 -9.496007054920318e+00 -1.441633040429974e+01 -1.683383727754707e+00 1.939263088801955e+01 -4.296716004293904e+01 -2.099204621670571e+01 -2.566053624162975e+01 -2.461342432348027e+02 1.709537803072899e+02 2.767532404363527e+02 3.257450132587233e+03 -1.386610370240498e+04 3.636555915788168e+04 2.512343018039977e+04 -1.768451640041186e+04 1.477756394744807e+05 -1.021358228573174e+04 -1.161020499758031e+05 6.425861902773150e+04 6.462450329899557e+05 -1.638982938577188e+06 -2.109062476582080e+06 2.281775468412996e+06 4.257678996800155e+05 1.004623655823118e+06 -8.396220880638172e+05
|
|
9.341272875268173e+02 1.523630384000860e+02 -3.308191284114405e+02 -2.745533909538656e+03 1.093612069150671e+03 -9.263803756621519e-01 9.677852559069018e-01 1.985645486565863e+00 9.698276105046586e-01 2.352565497995323e+00 -4.649719127421410e-01 -2.015395710398236e+00 -9.608496226119479e+00 7.489945812622556e+00 -9.093611856005616e+00 -1.875396788524467e+01 2.252698855227218e+00 1.003217836810984e+01 1.935312261715944e+01 3.310844224727441e+00 6.505579353043269e+01 -5.054354839283399e+02 -2.402724429734602e+03 -5.781381255987149e+02 -1.947750709649783e+02 -1.721567792817546e+04 -3.570515181768234e+04 1.744893705690145e+04 -1.228487113034495e+03 1.111367889272611e+05 3.767183834465455e+05 7.095990316148212e+05 1.181644134129440e+06 -6.586946890358032e+05 -2.795476465151584e+05 -4.258568631088620e+05 -1.728310863412047e+05
|
|
weight:Zn:1:
|
|
-2.953614335455724e+00 -1.540740947683137e+00 -2.390376979910860e-02 -4.733071603103755e+00 2.638412534877502e+00 1.358896268600150e+00 -1.127482685265421e+01 -1.342791952592754e+01 -1.868196586479195e+00 -2.639018099129854e+00 -1.636923782004850e+01 1.404305129315243e+00 2.955805365131578e+00 -2.185249784455780e+00 -2.784840797769666e+00 1.384514171320113e+00 -1.795558952161663e+01 -1.357705098955455e+01 -1.860151078466323e-01 -2.370613289249908e+00
|
|
bias:Zn:0:
|
|
6.170970946932821e+01
|
|
-4.150812873713187e+00
|
|
9.853741603467787e+00
|
|
2.721794032367539e+01
|
|
2.687631075485057e+02
|
|
1.408693614782542e+01
|
|
3.724732180034960e+01
|
|
4.120610552023929e+01
|
|
6.646503480337852e+00
|
|
-2.683074862384495e+02
|
|
2.858636579192188e+01
|
|
3.833833122430053e+01
|
|
-6.116706610542293e+01
|
|
3.959901837539699e+00
|
|
-4.124081102018241e+01
|
|
-4.430796692879193e+01
|
|
2.830207223926218e+01
|
|
3.880279320236085e+01
|
|
6.690787521775901e+00
|
|
5.173538980360735e+00
|
|
bias:Zn:1:
|
|
-3.035446092168328e+01
|
|
activationfunctions:Zn:0:
|
|
sigI
|
|
activationfunctions:Zn:1:
|
|
linear
|
|
calibrationparameters:algorithm:
|
|
LM_ch
|
|
calibrationparameters:dumpdirectory:
|
|
.
|
|
calibrationparameters:doforces:
|
|
0
|
|
calibrationparameters:normalizeinput:
|
|
1
|
|
calibrationparameters:tolerance:
|
|
1.0000000000e-07
|
|
calibrationparameters:regularizer:
|
|
1.0000000000e-04
|
|
calibrationparameters:logfile:
|
|
Zn_fitting1.log
|
|
calibrationparameters:potentialoutputfile:
|
|
Zn_1.nnal_output.nn
|
|
calibrationparameters:potentialoutputfreq:
|
|
100
|
|
calibrationparameters:maxepochs:
|
|
10000000
|
|
calibrationparameters:dimsreserved:Zn:0:
|
|
0
|
|
calibrationparameters:dimsreserved:Zn:1:
|
|
0
|
|
calibrationparameters:dimsreserved:Zn:2:
|
|
0
|
|
calibrationparameters:validation:
|
|
0.100000
|