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Rearranged nn file locations and names

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This commit is contained in:
Aidan Thompson
2021-03-03 11:38:05 -07:00
parent 6c0c6ce3b0
commit abfc4465b0
16 changed files with 344 additions and 205 deletions
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41
potentials/Cu.nn.mliap.model Normal file
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# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Pedro Antonio Santos Florez pedroantoniosantosf@gmail.com CITATION: none
# Neural networks weights generated in PyXtal_FF
# total_species nparams
1 71
# NET ndescriptors nlayers activation_func for layer 1, number of nodes for layer 1, ..., ..., ....,
NET 30 3 tanh 2 tanh 2 linear 1
# Scale0
98.5564567301067 0.1817576370006 -5.0513436999162 0.0453581866073 -4.4382278670569
-2.6985391112026 -4.9445068940273 7.8840372041149 -12.8729456412560 -2.9748781222888
-1.7702149043285 -4.6911979511282 -1.8167140506334 67.7067032503211 -12.5675074252146
-10.3889411514447 -2.6194029974308 1.8750503488944 -5.0934919399232 4.2037760919263
20.6488797181668 -8.2381178902428 -3.1311436510232 -1.1570117080256 2.1652328079269
0.0854872341687 73.5970916724043 -5.3230176040510 -5.3409170596296 -6.4491186818574
# Scale1
783.0204659783215 33.6453931227955 7.9068346594951 32.2509031640463 5.6624925894670
5.6511565657016 8.2175114613285 108.9434600935519 16.3162547782998 6.4485086884047
9.5767453287024 24.1576638495153 25.1723098340896 202.6741688060115 26.3843102888906
19.7937707236334 13.9016635198379 14.1399097533048 72.7078614093291 39.8358080634714
370.1745750951991 21.6864533954642 14.6554778261065 18.6456437491491 43.2946309680355
68.9168418942695 481.9819429675007 14.5585849595560 61.9026061535013 112.5968384702330
# Coefficients
-0.2503221860648 0.4607794046378 0.4080552184108 0.0043328332206 0.2778722163950
-0.0050555739235 0.0406748042003 -0.1188215011883 0.4669700426246 0.4050949681583
0.3004118858813 -0.3937378155782 0.5165632847373 0.1381866719908 -0.3996533578004
0.1330571447244 0.1124773980921 0.1548275555377 -0.6221152970188 -0.7813275942231
-0.4320969824072 0.2045533448767 -0.1687644566507 -0.0424066840175 -0.1981208883936
-0.3406471991751 0.1272788573915 -0.1236220514264 0.6482374783971 -0.0590428211363
0.1326060235944 0.1890472518561 -0.5428894028577 0.0229420637813 0.0750842032804
-0.2443049940974 0.5265826743321 -0.1802773940492 0.0309737044359 -0.4987806786020
-0.6233577810656 -0.9910225261357 0.3430680860751 0.2918559145139 0.0666915892882
-0.2558026088950 0.0417769401952 -0.2582828540822 -0.3685977011673 0.4793473883461
1.0290706767456 0.0400544448686 -0.1474888333296 0.2403156153173 0.1050109023846
0.1413378531949 0.0907250056918 -0.1185878739508 0.1471942864979 -0.2829701766758
0.1137318187684 0.0476123438306 0.8040349098084 -0.5432518550512 0.2312003570779
0.6886872913686 -0.1247049894693 0.6848986783339 -2.6353147047309 -0.7173579584864
-1.0543148168289

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potentials/Cu.snap.mliap.descriptor Normal file
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# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Pedro Antonio Santos Florez pedroantoniosantosf@gmail.com CITATION: none
# LAMMPS SNAP parameters for Cu
# required
rcutfac 5.0
twojmax 6
# elements
nelems 1
elems Cu
radelems 0.5
welems 1.0
# optional
rfac0 0.99363
rmin0 0
bzeroflag 0
switchflag 1

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potentials/Ta06A.mliap.nn Normal file
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# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# Definition of SNAP potential Ta_Cand06A
# Assumes 1 LAMMPS atom type
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 73
# Specify hybrid with SNAP, ZBL
pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} &
mliap model nn Ta06A_nn.mliap.model &
descriptor sna Ta06A.mliap.descriptor
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff * * mliap Ta

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potentials/Ta06A.mliap.pytorch Normal file
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# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# Definition of SNAP potential Ta_Cand06A
# Assumes 1 LAMMPS atom type
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 73
# Specify hybrid with SNAP, ZBL
pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} &
mliap model mliappy Ta06A.mliap.pytorch.model.pt &
descriptor sna Ta06A.mliap.descriptor
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff * * mliap Ta

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potentials/Ta06A.nn.mliap.model Normal file
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# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# LAMMPS SNAP_nn coefficients for Ta_Cand06A
# nelements nparams
1 31
# NET #ndescriptors #nlayers #activation_func for layer 1 #number of nodes for layer 1, ..., ..., ....,
NET 30 1 linear 1
#scale0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#scale1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
#coeff
-2.92477
-0.01137 -0.00775 -0.04907 -0.15047 0.09157 0.05590 0.05785 -0.11615 -0.17122 -0.10583 0.03941 -0.11284 0.03939 -0.07331 -0.06582 -0.09341 -0.10587 -0.15497 0.04820 0.00205 0.00060 -0.04898 -0.05084 -0.03371 -0.01441 -0.01501 -0.00599 -0.06373 0.03965 0.01072