element(s):
['Si']
AFLOW prototype label:
A_hP1_191_a
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:
['2.6513', '0.93471127']
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 =  191
cell =  [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:50:56       -5.093630        1.1175
BFGS:    1 11:53:36       -5.143491        1.1157
BFGS:    2 11:55:50       -5.193994        1.1102
BFGS:    3 11:57:54       -5.202950        0.4283
BFGS:    4 12:00:00       -5.207292        0.1189
BFGS:    5 12:02:09       -5.207796        0.1066
BFGS:    6 12:04:20       -5.208029        0.1015
BFGS:    7 12:06:30       -5.216272        0.3080
BFGS:    8 12:08:37       -5.206886        0.9550
BFGS:    9 12:10:34       -5.219563        0.1844
BFGS:   10 12:12:32       -5.220397        0.0588
BFGS:   11 12:14:27       -5.220493        0.0185
BFGS:   12 12:16:15       -5.220499        0.0030
BFGS:   13 12:18:00       -5.220499        0.0006
BFGS:   14 12:19:45       -5.220499        0.0000
BFGS:   15 12:21:31       -5.220499        0.0000
BFGS:   16 12:23:12       -5.220499        0.0000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.9675027066461082e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.5001888940039234, 5.4317887245042656e-17, -6.498280905148478e-36], [-1.2500944470019617, 2.1652270964671136, -2.7646003364012587e-37], [-2.1367377863264923e-34, -1.1144038248753414e-33, 2.763488185875215]])
forces =  [[0. 0. 0.]]
stress =  [-6.73217105e-12 -6.73217105e-12 -1.96750271e-11  2.74661717e-32
 -2.85436829e-32  1.92486757e-27]
energy per atom =  -3.1203581415689428
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0