element(s):
['Si']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6864', '1.708383']
model name:
TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:12:57       -9.437075         0.553278
BFGS:    1 15:13:08       -9.423587         0.598781
BFGS:    2 15:13:20       -9.586152         3.679192
BFGS:    3 15:13:26       -9.412945         0.436282
BFGS:    4 15:13:32       -9.409017         0.235474
BFGS:    5 15:13:39       -9.407188         0.348925
BFGS:    6 15:13:45       -9.405965         0.329889
BFGS:    7 15:13:51       -9.395852         0.285458
BFGS:    8 15:13:57       -9.392812         0.081509
BFGS:    9 15:14:02       -9.392723         0.033874
BFGS:   10 15:14:03       -9.392695         0.000432
BFGS:   11 15:14:03       -9.392695         0.000122
BFGS:   12 15:14:03       -9.392695         0.000006
BFGS:   13 15:14:03       -9.392695         0.000000
BFGS:   14 15:14:04       -9.392695         0.000000
Minimization converged after 14 steps.
Maximum force component: 2.8980013665003404e-19 eV/Angstrom
Maximum stress component: 1.3263716960978667e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.7891490191178607, 2.98457413229269e-18, -1.2470114698373395e-35], [-1.3945745095589304, 2.4154739054965164, -3.508131276629264e-35], [2.6175178766161426e-35, 3.0203719636772305e-34, 4.398768156104468]])
forces =  [[-2.39400113e-19  1.52766953e-19 -1.54271580e-54]
 [ 2.89800137e-19 -6.54715514e-20 -1.75796233e-55]]
stress =  [ 1.32637170e-11  1.32637170e-11 -2.21760152e-12 -4.89799219e-19
  9.42619036e-20 -1.66992827e-27]
energy per atom =  0.5569940549814589
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0