atomistics.calculators.ase

Functions

calc_molecular_dynamics_langevin_with_ase(...)	Perform molecular dynamics simulation using the Langevin algorithm with ASE.
calc_molecular_dynamics_npt_with_ase(...[, ...])	Perform NPT molecular dynamics simulation using ASE.
calc_molecular_dynamics_thermal_expansion_with_ase(...)	Calculate thermal expansion using molecular dynamics simulation with ASE.
calc_static_with_ase(structure, ase_calculator)	Calculate static properties using ASE calculator.
optimize_positions_and_volume_with_ase(...)	Optimize the atomic positions and cell volume of the structure using ASE optimizer.
optimize_positions_with_ase(structure, ...)	Optimize the atomic positions of the structure using ASE optimizer.
optimize_volume_with_ase(structure, ...[, ...])	Optimize the cell volume of the structure using ASE optimizer.

Classes

ASEExecutor(ase_structure, ase_calculator)