from typing import Dict
[docs]
def symmetry_functions_set51() -> Dict:
r"""Hyperparameters for symmetry functions, as discussed in:
Nongnuch Artrith and Jorg Behler. "High-dimensional neural network potentials for
metal surfaces: A prototype study for copper." Physical Review B 85, no. 4 (2012):
045439.
"""
return {
"g2": [
{"eta": 0.0035710676725828126, "Rs": 0.0},
{"eta": 0.03571067672582813, "Rs": 0.0},
{"eta": 0.07142135345165626, "Rs": 0.0},
{"eta": 0.12498736854039845, "Rs": 0.0},
{"eta": 0.21426406035496876, "Rs": 0.0},
{"eta": 0.3571067672582813, "Rs": 0.0},
{"eta": 0.7142135345165626, "Rs": 0.0},
{"eta": 1.428427069033125, "Rs": 0.0},
],
"g4": [
{"zeta": 1, "lambda": -1, "eta": 0.00035710676725828126},
{"zeta": 1, "lambda": 1, "eta": 0.00035710676725828126},
{"zeta": 2, "lambda": -1, "eta": 0.00035710676725828126},
{"zeta": 2, "lambda": 1, "eta": 0.00035710676725828126},
{"zeta": 1, "lambda": -1, "eta": 0.010713203017748437},
{"zeta": 1, "lambda": 1, "eta": 0.010713203017748437},
{"zeta": 2, "lambda": -1, "eta": 0.010713203017748437},
{"zeta": 2, "lambda": 1, "eta": 0.010713203017748437},
{"zeta": 1, "lambda": -1, "eta": 0.0285685413806625},
{"zeta": 1, "lambda": 1, "eta": 0.0285685413806625},
{"zeta": 2, "lambda": -1, "eta": 0.0285685413806625},
{"zeta": 2, "lambda": 1, "eta": 0.0285685413806625},
{"zeta": 1, "lambda": -1, "eta": 0.05356601508874219},
{"zeta": 1, "lambda": 1, "eta": 0.05356601508874219},
{"zeta": 2, "lambda": -1, "eta": 0.05356601508874219},
{"zeta": 2, "lambda": 1, "eta": 0.05356601508874219},
{"zeta": 4, "lambda": -1, "eta": 0.05356601508874219},
{"zeta": 4, "lambda": 1, "eta": 0.05356601508874219},
{"zeta": 16, "lambda": -1, "eta": 0.05356601508874219},
{"zeta": 16, "lambda": 1, "eta": 0.05356601508874219},
{"zeta": 1, "lambda": -1, "eta": 0.08927669181457032},
{"zeta": 1, "lambda": 1, "eta": 0.08927669181457032},
{"zeta": 2, "lambda": -1, "eta": 0.08927669181457032},
{"zeta": 2, "lambda": 1, "eta": 0.08927669181457032},
{"zeta": 4, "lambda": -1, "eta": 0.08927669181457032},
{"zeta": 4, "lambda": 1, "eta": 0.08927669181457032},
{"zeta": 16, "lambda": -1, "eta": 0.08927669181457032},
{"zeta": 16, "lambda": 1, "eta": 0.08927669181457032},
{"zeta": 1, "lambda": -1, "eta": 0.16069804526622655},
{"zeta": 1, "lambda": 1, "eta": 0.16069804526622655},
{"zeta": 2, "lambda": -1, "eta": 0.16069804526622655},
{"zeta": 2, "lambda": 1, "eta": 0.16069804526622655},
{"zeta": 4, "lambda": -1, "eta": 0.16069804526622655},
{"zeta": 4, "lambda": 1, "eta": 0.16069804526622655},
{"zeta": 16, "lambda": -1, "eta": 0.16069804526622655},
{"zeta": 16, "lambda": 1, "eta": 0.16069804526622655},
{"zeta": 1, "lambda": -1, "eta": 0.28568541380662504},
{"zeta": 1, "lambda": 1, "eta": 0.28568541380662504},
{"zeta": 2, "lambda": -1, "eta": 0.28568541380662504},
{"zeta": 2, "lambda": 1, "eta": 0.28568541380662504},
{"zeta": 4, "lambda": -1, "eta": 0.28568541380662504},
{"zeta": 4, "lambda": 1, "eta": 0.28568541380662504},
{"zeta": 16, "lambda": 1, "eta": 0.28568541380662504},
],
}
[docs]
def symmetry_functions_set30() -> Dict:
r"""Hyperparameters for symmetry functions, as discussed in:
Artrith, N., Hiller, B. and Behler, J., 2013. Neural network potentials for metals and
oxides–First applications to copper clusters at zinc oxide. physica status solidi (b),
250(6), pp.1191-1203.
"""
return {
"g2": [
{"eta": 0.003213960905324531, "Rs": 0.0},
{"eta": 0.03571067672582813, "Rs": 0.0},
{"eta": 0.07142135345165626, "Rs": 0.0},
{"eta": 0.12498736854039845, "Rs": 0.0},
{"eta": 0.21426406035496876, "Rs": 0.0},
{"eta": 0.3571067672582813, "Rs": 0.0},
{"eta": 0.7142135345165626, "Rs": 0.0},
{"eta": 1.428427069033125, "Rs": 0.0},
],
"g4": [
{"zeta": 1, "lambda": -1, "eta": 0.00035710676725828126},
{"zeta": 1, "lambda": 1, "eta": 0.00035710676725828126},
{"zeta": 2, "lambda": -1, "eta": 0.00035710676725828126},
{"zeta": 2, "lambda": 1, "eta": 0.00035710676725828126},
{"zeta": 1, "lambda": -1, "eta": 0.010713203017748437},
{"zeta": 1, "lambda": 1, "eta": 0.010713203017748437},
{"zeta": 2, "lambda": -1, "eta": 0.010713203017748437},
{"zeta": 2, "lambda": 1, "eta": 0.010713203017748437},
{"zeta": 1, "lambda": 1, "eta": 0.0285685413806625},
{"zeta": 2, "lambda": 1, "eta": 0.0285685413806625},
{"zeta": 1, "lambda": 1, "eta": 0.05356601508874219},
{"zeta": 2, "lambda": 1, "eta": 0.05356601508874219},
{"zeta": 4, "lambda": 1, "eta": 0.05356601508874219},
{"zeta": 16, "lambda": 1, "eta": 0.05356601508874219},
{"zeta": 1, "lambda": 1, "eta": 0.08927669181457032},
{"zeta": 2, "lambda": 1, "eta": 0.08927669181457032},
{"zeta": 4, "lambda": 1, "eta": 0.08927669181457032},
{"zeta": 16, "lambda": 1, "eta": 0.08927669181457032},
{"zeta": 1, "lambda": 1, "eta": 0.16069804526622655},
{"zeta": 2, "lambda": 1, "eta": 0.16069804526622655},
{"zeta": 4, "lambda": 1, "eta": 0.16069804526622655},
{"zeta": 16, "lambda": 1, "eta": 0.16069804526622655},
],
}
[docs]
def bispectrum_default() -> Dict:
return {
"jmax": 4,
"rfac0": 0.99363,
"diagonalstyle": 3,
"rmin0": 0,
"switch_flag": 1,
"bzero_flag": 0,
"use_shared_array": False,
"weights": None,
}
[docs]
def soap_default() -> Dict:
return {
"n_max": 4,
"l_max": 4,
"cutoff": 4.0,
"radial_basis": "polynomial",
"eta": 0.5,
}