data.omat.entries.compatibility

data.omat.entries.compatibility#

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Attributes#

OMAT24_CONFIG_FILE

Classes#

OMat24Compatibility

Exact same as MaterialsProject2020Compatibility but with different defaults.

Functions#

generate_cse_parameters(→ dict)

Generate parameters for a ComputedStructureEntry from a VASP input set in order

generate_computed_structure_entry(...)

apply_mp_style_corrections(→ float)

Applies Materials Project style energy corrections to an ASE Atoms object

Module Contents#

data.omat.entries.compatibility.OMAT24_CONFIG_FILE#
class data.omat.entries.compatibility.OMat24Compatibility(compat_type: Literal['GGA', 'Advanced'] = 'Advanced', correct_peroxide: bool = True, strict_anions: Literal['require_exact', 'require_bound', 'no_check'] = 'require_bound', check_potcar: bool = True, check_potcar_hash: bool = False, config_file: str | None = None)#

Bases: pymatgen.entries.compatibility.MaterialsProject2020Compatibility

Exact same as MaterialsProject2020Compatibility but with different defaults.

See documentation of MaterialsProject2020Compatibility for more details:

https://pymatgen.org/pymatgen.entries.html

data.omat.entries.compatibility.generate_cse_parameters(input_set: pymatgen.io.vasp.sets.VaspInputSet) → dict#

Generate parameters for a ComputedStructureEntry from a VASP input set in order

data.omat.entries.compatibility.generate_computed_structure_entry(structure: Structure, total_energy: float, correction_type: Literal['MP2020', 'OMat24'] = 'OMat24', check_potcar: bool = True) → pymatgen.entries.computed_entries.ComputedStructureEntry#
data.omat.entries.compatibility.apply_mp_style_corrections(energy: float, atoms: Atoms, correction_type: Literal['MP2020', 'OMat24'] = 'OMat24', check_potcar: bool = False) → float#

Applies Materials Project style energy corrections to an ASE Atoms object

Parameters:

  • energy – The uncorrected energy to be corrected.

  • atoms – ASE Atoms object for which to apply the corrections.

  • correction_type – Type of corrections to apply: MP2020 or OMat24.

  • check_potcar – Whether to check POTCAR consistency when applying corrections.

Returns:

Corrected energy.

Contents