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 11:37:31      -19.483648        0.1836
BFGS:    1 11:40:30      -19.485007        0.1620
BFGS:    2 11:43:02      -19.489738        0.0002
BFGS:    3 11:45:23      -19.489738        0.0000
BFGS:    4 11:47:43      -19.489738        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.749554893862404e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.8464221756655297, -4.2673916412412336e-33, -5.934982195335435e-34], [6.637074039984276e-33, 3.8464221756655297, 3.994271547640733e-21], [-8.604441403857353e-33, 3.994271547649645e-21, 3.8464221756655297]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.74955489e-11  4.74955489e-11  4.74955489e-11  1.47252831e-26
 -5.20698801e-34 -1.68044230e-49]
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