Parametrizations#
Parametrizations: Overview#
This module defines the parametrization of the extended tight-binding Hamiltonians in the form of a hierarichical structure of Pydantic models.
The structure of the parametrization is adapted from the tblite library and separates the species-specific parameter records from the general interactions included in the method.
The standard parametrizations of GFN1 and GFN2 are predefined.
Parametrizations: Formats#
Since tblite exports the parametrization in TOML format, we also read the
predefined parametrizations from the TOML files. However, the Param
class also supports reading JSON and YAML formats.
The parametrization can also be adapted and written back to the respective
formats.
from dxtb import Param, GFN1_XTB
# Save existing GFN1-xTB parametrization to JSON file
GFN1_XTB.to_file("gfn1-xtb.json")
# Load the parametrization from the JSON file
param = Param.from_file("gfn1-xtb.json")
# compare the loaded parametrization with the original
assert param == GFN1_XTB