126 lines
22 KiB
Plaintext
126 lines
22 KiB
Plaintext
atomtypes:
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Ti
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mass:Ti:
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47.867000
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fingerprintsperelement:Ti:
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2
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fingerprints:Ti_Ti:
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radialscreened_0
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fingerprints:Ti_Ti_Ti:
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bondscreened_0
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fingerprintconstants:Ti_Ti:radialscreened_0:re:
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2.943843
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fingerprintconstants:Ti_Ti:radialscreened_0:rc:
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8.000000
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fingerprintconstants:Ti_Ti:radialscreened_0:alpha:
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4.720000 4.720000 4.720000 4.720000 4.720000
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fingerprintconstants:Ti_Ti:radialscreened_0:dr:
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5.056157
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fingerprintconstants:Ti_Ti:radialscreened_0:o:
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-1
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fingerprintconstants:Ti_Ti:radialscreened_0:n:
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3
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fingerprintconstants:Ti_Ti_Ti:bondscreened_0:re:
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2.943843
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fingerprintconstants:Ti_Ti_Ti:bondscreened_0:rc:
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8.000000
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fingerprintconstants:Ti_Ti_Ti:bondscreened_0:alphak:
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1.000000 2.000000 4.000000 6.000000 9.000000
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fingerprintconstants:Ti_Ti_Ti:bondscreened_0:dr:
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5.056157
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fingerprintconstants:Ti_Ti_Ti:bondscreened_0:k:
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5
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fingerprintconstants:Ti_Ti_Ti:bondscreened_0:m:
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8
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screening:Ti_Ti_Ti:Cmax:
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0.900000
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screening:Ti_Ti_Ti:Cmin:
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0.490000
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networklayers:Ti:
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3
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layersize:Ti:0:
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45
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layersize:Ti:1:
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20
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layersize:Ti:2:
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1
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weight:Ti:0:
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5.549236330002111e+00 8.510464271612248e+00 1.499915930872854e+00 -5.718076776176822e+01 -1.073400737021232e+02 1.913734210571671e-02 -1.897976106885318e+00 9.474353027541729e-02 6.559895938589197e+00 3.847861539699668e-01 -1.197530597842371e+01 -2.502985321272612e-01 1.021236923490629e+01 2.075785921157222e+00 -6.506928209049970e+00 6.234279325535139e+00 1.752790175510280e+01 -9.361615516391029e-02 -3.637988402046642e+01 -1.035563439659020e+01 -2.104567867330323e+01 1.590829936726218e+02 1.463762464824573e+03 4.385982942807074e+02 -1.722479327485013e+03 -6.585308438558333e-01 1.139079783125024e+03 -8.350487082617457e+02 -7.343631692232964e+01 -4.728152000583492e+01 -9.143160143408955e+03 4.266010242928261e+03 -1.001379527078619e+04 -3.570221809676638e+03 2.321762918844290e+04 -1.378614329552227e+03 -1.252462675350271e+04 -9.977546699884476e+04 -2.165451322108983e+05 -1.244428306954979e+05 1.647110199826282e+05 -6.868788643158785e+04 5.939294657377007e+05 3.361439704050320e+05 -5.152691654531133e+05
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-7.802632807816745e+01 -6.845340364662916e+01 1.356713670586956e+01 6.429559291889871e+01 5.969112686840563e+01 -1.476459646859465e-01 -9.014179718702735e-01 2.539243605349726e-01 6.578331994696370e-01 6.567788654511676e-01 2.672971790084568e+00 -4.045417196641024e-01 -2.480889831451431e+00 -2.173085187939534e+00 -6.149384313374290e-01 1.237555532875511e+00 3.398910583700701e+00 3.748468846399348e+00 -1.356194023597969e+01 3.576828207684911e-01 1.028514022166658e+01 -2.452974645090863e+01 1.472219899103325e+02 3.531820910869286e+01 -1.830872227158568e+02 -7.121290468102021e+01 -3.227075248363264e+02 -1.353082919292399e+02 2.733126427158998e+02 2.841383806359943e+03 -3.265593290646156e+03 -4.267522007397489e+02 1.466201562416414e+03 -2.517201653687018e+03 1.254021916995564e+04 1.578186339790411e+03 -1.196054098260551e+04 -5.449534436381417e+03 6.576862020272012e+04 -8.695350896731619e+04 -8.814270606378432e+04 4.587074072723955e+05 7.623642768318407e+04 -3.517609551203249e+05 -4.378004867922448e+04
|
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-8.073601889023706e+01 -1.294665120866081e+02 5.945805590714158e+01 -2.898290131951689e+01 -1.137372595027623e+01 1.219346386197728e-01 -3.839491851396981e-02 -3.595476170701787e-01 8.224162070888553e-01 3.344070630946880e-01 -1.361143505206734e-01 6.625530309825681e-01 2.537011728158463e-01 -4.266564294031267e-01 -1.194978121256974e+01 1.737482385185809e+00 2.043919378151334e+01 -4.788563396789363e+00 -3.474946133830109e+01 -4.220943925467513e+00 2.517221961878412e+01 1.060184179513237e+01 1.781504656839612e+02 1.365399582956045e+01 -3.400000871925323e+02 4.642900563873435e+01 3.718217200852840e+02 1.563519292553875e+02 -4.059289015912773e+02 1.917350342938086e+03 -2.168254395331966e+03 -5.048353631651641e+02 7.841144679334916e+02 -1.920899103395903e+02 7.535043890794466e+03 -9.790152729192915e+02 -3.407548179745769e+03 -2.289116277601358e+04 2.424830526185240e+04 -1.711510685927522e+04 -3.676143854672500e+04 7.968742284328669e+04 -3.199123493424857e+04 -3.494703283466893e+04 3.043202096109469e+04
|
|
weight:Ti:1:
|
|
-1.900909743994832e+01 -7.578770479490131e+00 -3.218496428548703e+00 -4.236167744297796e+00 -1.186749689073697e+01 5.376081602840554e+00 -6.790956567542075e+00 -1.773830000868000e+01 -5.501967698076490e+00 -1.126457217402026e+01 -9.679843884554652e+00 -4.136760185943520e+00 -5.854885706629038e+00 -6.673888840718904e+00 -2.988839238536756e+00 -9.253564488744136e+00 -2.641721529732375e+00 -8.536185712280712e+00 -5.034707016809759e+00 -7.113274560516300e+00
|
|
bias:Ti:0:
|
|
-1.956139686368855e+00
|
|
2.316102584868805e+00
|
|
-5.873577280820667e+00
|
|
2.540633238613091e+01
|
|
2.169586324610218e+00
|
|
-6.132550222727400e-01
|
|
6.490063401842918e-01
|
|
-2.951927218533057e+00
|
|
-8.218012457375843e-01
|
|
1.774990864410233e+01
|
|
1.988342296137336e+01
|
|
1.990921933487676e+01
|
|
1.131818275713668e+01
|
|
1.317146636683294e+01
|
|
1.234521162759314e+01
|
|
4.176334634524139e+01
|
|
7.732436210630711e+00
|
|
2.952926382581686e+00
|
|
1.848343983326478e+01
|
|
3.602895726219778e+01
|
|
bias:Ti:1:
|
|
#-2.511965921735326e+01
|
|
1599.0960982347167
|
|
activationfunctions:Ti:0:
|
|
sigI
|
|
activationfunctions:Ti: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:
|
|
Ti_fitting1.log
|
|
calibrationparameters:potentialoutputfile:
|
|
Ti_1.nnal_output.nn
|
|
calibrationparameters:potentialoutputfreq:
|
|
100
|
|
calibrationparameters:maxepochs:
|
|
10000000
|
|
calibrationparameters:dimsreserved:Ti:0:
|
|
0
|
|
calibrationparameters:dimsreserved:Ti:1:
|
|
0
|
|
calibrationparameters:dimsreserved:Ti:2:
|
|
0
|
|
calibrationparameters:validation:
|
|
0.100000
|