element(s):
['Si']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4673']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:30:33      -43.551385         0.150948
BFGS:    1 16:30:49      -43.552327         0.140263
BFGS:    2 16:31:14      -43.558270         0.000526
BFGS:    3 16:31:34      -43.558270         0.000003
BFGS:    4 16:31:52      -43.558270         0.000000
Minimization converged after 4 steps.
Maximum force component: 1.1636551670698833e-30 eV/Angstrom
Maximum stress component: 5.360171546840421e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.   0.   0.  ]
 [0.   0.5  0.5 ]
 [0.5  0.5  0.  ]
 [0.5  0.   0.5 ]
 [0.75 0.25 0.75]
 [0.25 0.25 0.25]
 [0.25 0.75 0.75]
 [0.75 0.75 0.25]]
cellpar =  Cell([[5.446553246750098, 5.9264535276846515e-34, -3.8151403286137736e-35], [-1.5087157031252763e-33, 5.446553246750098, 1.6165685903673872e-20], [2.997036322214705e-34, 1.616568590367358e-20, 5.446553246750098]])
forces =  [[ 2.01401856e-31  2.23779840e-31  5.37071616e-31]
 [-3.58047744e-31  6.90920255e-31 -1.56645888e-31]
 [-9.39875327e-31  3.38816664e-31 -4.92315648e-31]
 [-5.11896384e-31  4.53154176e-31 -9.17497343e-31]
 [ 2.36367456e-31 -6.71339519e-31  1.16365517e-30]
 [-3.58047744e-31  9.39875327e-31  8.95119359e-32]
 [-2.23779840e-31  1.34267904e-31  8.72741375e-31]
 [ 5.14693632e-31  7.16095487e-31 -6.71339519e-32]]
stress =  [5.36017155e-12 5.36017155e-12 5.36017155e-12 9.68184602e-29
 2.77003778e-34 2.49774015e-50]
energy per atom =  -3.3446427980525115
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0