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 11:37:43      -43.551385        0.1509
BFGS:    1 11:40:45      -43.552327        0.1403
BFGS:    2 11:43:24      -43.558270        0.0005
BFGS:    3 11:45:48      -43.558270        0.0000
BFGS:    4 11:48:10      -43.558270        0.0000
Minimization converged after 4 steps.
Maximum force component: 7.384734714097335e-31 eV/Angstrom
Maximum stress component: 5.350193289164886e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.72335302e-33 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[5.4465532467500966, -2.8982552544556016e-34, -5.459033907810698e-33], [-4.5880608912389816e-38, 5.4465532467500966, -1.6245555488482105e-20], [1.775208815394688e-34, -1.624555548848814e-20, 5.4465532467500966]])
forces =  [[-5.14693632e-31  6.97913375e-31 -6.26583551e-31]
 [-1.06295424e-31  4.47559680e-32  5.81827584e-31]
 [ 2.79724800e-31  4.69937664e-31 -4.57350048e-31]
 [-2.68535808e-31 -3.35669760e-31  3.35669760e-31]
 [-6.93717503e-31  5.37071616e-31 -2.68535808e-31]
 [ 5.37071616e-31 -5.81827584e-31 -1.34267904e-31]
 [ 6.93717503e-31 -1.34267904e-31 -3.13291776e-31]
 [-3.13291776e-31 -5.37071616e-31 -7.38473471e-31]]
stress =  [ 5.35019329e-12  5.35019329e-12  5.35019329e-12  1.15758904e-27
  5.86373828e-63 -1.65883697e-63]
energy per atom =  -3.344642798052515
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0