125 lines
19 KiB
Plaintext
125 lines
19 KiB
Plaintext
atomtypes:
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Zr
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mass:Zr:
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91.224000
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fingerprintsperelement:Zr:
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2
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fingerprints:Zr_Zr:
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radialscreened_0
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fingerprints:Zr_Zr_Zr:
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bondscreened_0
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fingerprintconstants:Zr_Zr:radialscreened_0:re:
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3.234381
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fingerprintconstants:Zr_Zr:radialscreened_0:rc:
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8.000000
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fingerprintconstants:Zr_Zr:radialscreened_0:alpha:
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4.450000 4.450000 4.450000 4.450000 4.450000
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fingerprintconstants:Zr_Zr:radialscreened_0:dr:
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4.765619
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fingerprintconstants:Zr_Zr:radialscreened_0:o:
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-1
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fingerprintconstants:Zr_Zr:radialscreened_0:n:
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3
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fingerprintconstants:Zr_Zr_Zr:bondscreened_0:re:
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3.234381
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fingerprintconstants:Zr_Zr_Zr:bondscreened_0:rc:
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8.000000
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fingerprintconstants:Zr_Zr_Zr:bondscreened_0:alphak:
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1.000000 2.000000 6.000000 9.000000
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fingerprintconstants:Zr_Zr_Zr:bondscreened_0:dr:
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4.765619
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fingerprintconstants:Zr_Zr_Zr:bondscreened_0:k:
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4
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fingerprintconstants:Zr_Zr_Zr:bondscreened_0:m:
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8
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screening:Zr_Zr_Zr:Cmax:
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0.900000
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screening:Zr_Zr_Zr:Cmin:
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0.490000
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networklayers:Zr:
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3
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layersize:Zr:0:
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37
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layersize:Zr:1:
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20
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layersize:Zr:2:
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1
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weight:Zr:0:
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-2.615001423051205e+02 1.544844934715346e+02 2.257341863862515e+02 2.038726287807665e+02 -2.924744950663223e+02 -5.530479035946733e-01 -1.976003536395126e+00 3.730687778137769e+00 2.639620318254015e+00 -1.496270970625150e+00 4.060167182199057e+00 5.618344968143281e-01 -3.471338368559449e-02 4.301061914731707e+00 1.476888543283464e+01 -2.049224928169378e+01 -5.614627145417134e+01 -1.541943081243772e+00 5.189202522085132e+01 -1.438977966650609e+01 -6.316288400564984e+01 2.662118182890792e+03 -2.939368939554080e+02 -5.267309507964911e+03 -4.065878095123616e+00 -2.249265635407812e+03 3.523087445570794e+03 9.651669746730648e+03 3.961454066147802e+03 2.804695221212129e+04 1.566211444954258e+04 -8.797454350306340e+03 -1.516132001797956e+04 -9.505786359207541e+03 -1.544403968564882e+04 -9.609968019360755e+03 -1.159704948244616e+04
|
|
1.802289034544688e+02 1.026706551753254e+02 -3.769648331401010e+02 -4.606326435516488e+02 4.793762473771329e+02 6.756914458795386e-01 2.369294959660302e+00 -4.190698470274679e+00 -1.080387100731011e+00 3.016079811933339e-01 -1.375753522025393e+01 -3.037742717795375e-01 5.574355163484181e+00 -5.244802148325808e+00 -1.673837741072239e+01 2.402003153477136e+01 5.614838865538595e+01 1.621099616557411e+01 -4.361205268273413e+00 1.134029351405468e+01 4.009042522799712e+01 -3.221035096462857e+03 9.434696207641604e+02 8.198780479281244e+03 -6.489926380348305e+03 -5.495065723887946e+03 -3.183495420161816e+03 -4.207452756572930e+03 -3.897650550391648e+02 -1.077317443319540e+04 1.624451203976944e+04 2.139444868226495e+01 1.068352192443755e+04 4.940822516539784e+03 7.721628613847120e+03 1.634675592282272e+03 5.171721637096403e+03
|
|
-2.609034303199128e+01 -7.769357448208970e+01 1.748372476587158e+01 -5.251208787933724e+00 1.335514909211972e+01 7.439461426478934e-02 3.216538618523616e-02 -1.833520185399168e-01 4.544725587614833e-01 -3.217239428924067e-01 7.547026892535951e-01 -4.301842102108369e-01 -2.345122573914390e+00 -2.707841487419461e-01 -8.601226024312181e-01 2.460323122887637e+00 -4.889375831247838e+00 -1.072540578125127e+00 -7.193669364801267e+00 7.543329505286398e+00 2.084800705131283e+01 3.939817334867372e+02 -3.188117128084888e+02 3.692893199412986e+02 5.536133041051113e+02 6.329096050602059e+02 9.955913661543278e+02 -4.271092264935067e+02 -1.939019665544233e+03 -6.680967130805675e+00 5.878462099019339e+02 -2.319037706051229e+04 1.677785520800550e+04 1.777317572909228e+04 -8.619334023897873e+02 -9.451431666341537e+03 -2.937950917771465e+03
|
|
2.119570983436646e+02 -1.184716155223651e+02 -2.834752449280204e+02 -1.005889506534004e+02 2.221131188176547e+02 -2.973181268314488e-01 -2.813670882682948e+00 3.460887706608498e+00 1.616042765074561e+01 -3.041616707906931e+00 -1.732477618449203e+01 -5.154493693613070e+00 -6.782940654041445e-01 4.233025878069218e+00 2.603989167693364e+01 -3.157302052072417e+01 -1.200863254888831e+02 1.724104739752880e+01 1.328579978593651e+02 6.368244603125043e+01 8.270218953737908e+00 -2.803010591348636e+02 -6.821415341701146e+03 -9.471105574290392e+03 1.554740825565412e+03 7.708517357068736e+02 2.168875045061543e+03 1.591013509849872e+04 2.273432111834214e+03 3.764678758792744e+03 8.984427737629128e+03 -1.213717745552139e+02 4.768242755886266e+03 1.533977273809600e+03 4.883012280694039e+02 -4.513229537068590e+03 -9.447075781888223e+02
|
|
weight:Zr:1:
|
|
-8.175576164099528e+00 -1.341685099580933e+01 -3.939640265969577e+00 -6.580142417630491e+00 -7.856389508033577e+00 -3.357365936835799e+01 -9.049031279259449e+00 -5.235065045549836e+00 -6.779278996155368e+00 -2.650607951877734e-01 -9.579549467991685e+00 -6.942695320135554e+00 -9.562672513440180e+00 -6.573200331851058e+00 -8.948479539452956e+00 -1.100616682951540e+01 7.180780753238659e+00 -2.941167595223658e+00 -8.085451426199342e+00 -1.810921789477701e+00
|
|
bias:Zr:0:
|
|
1.220978247929677e+01
|
|
1.539814934489904e+00
|
|
1.315141624159684e+00
|
|
-3.216075539810813e+00
|
|
1.597216908911821e+01
|
|
-1.509449655353172e+00
|
|
1.306779431995830e+01
|
|
6.881643510699838e+00
|
|
1.795274861296060e+01
|
|
2.635443682698823e+01
|
|
2.445366910380627e+01
|
|
2.037740967539630e+01
|
|
1.545006534703347e+01
|
|
6.110145520503632e+00
|
|
4.386713239573275e+00
|
|
1.319076535780910e-01
|
|
-1.823581113535763e+00
|
|
5.165578713447484e+00
|
|
1.995013562637883e+01
|
|
2.709392285019076e+00
|
|
bias:Zr:1:
|
|
-1.726374265091256e+01
|
|
activationfunctions:Zr:0:
|
|
sigI
|
|
activationfunctions:Zr: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:
|
|
Zr_fitting1.log
|
|
calibrationparameters:potentialoutputfile:
|
|
Zr_1.nnal_output.nn
|
|
calibrationparameters:potentialoutputfreq:
|
|
100
|
|
calibrationparameters:maxepochs:
|
|
10000000
|
|
calibrationparameters:dimsreserved:Zr:0:
|
|
0
|
|
calibrationparameters:dimsreserved:Zr:1:
|
|
0
|
|
calibrationparameters:dimsreserved:Zr:2:
|
|
0
|
|
calibrationparameters:validation:
|
|
0.100000
|