element(s):
['Si']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.868']
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 =  225
cell =  [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:18:55      -19.483648         0.183574
BFGS:    1 16:20:20      -19.485007         0.161980
BFGS:    2 16:21:35      -19.489738         0.000160
BFGS:    3 16:22:43      -19.489738         0.000008
BFGS:    4 16:24:12      -19.489738         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.748631819503325e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['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 8.95333624e-42 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.38755633e-41]]
cellpar =  Cell([[3.846422175665531, -1.72917990951591e-33, 2.3328547584371174e-35], [-1.7431906422292828e-33, 3.846422175665531, -1.859443765728219e-25], [6.482402046347933e-36, -1.8594437656202123e-25, 3.846422175665531]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.74863182e-11  4.74863182e-11  4.74863182e-11 -3.18984744e-29
  4.99546283e-62 -9.09925346e-61]
energy per atom =  -2.7722934356546034
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0