AdsorptionDocument

pydantic model atomate2.vasp.schemas.adsorption.AdsorptionDocument

Document containing adsorption structures information and related properties.

field structures: list[Structure] [Required]

List of adsorption structures.

field configuration_numbers: list[int] [Required]

List of configuration numbers for the adsorption structures.

field adsorption_energies: list[float] [Required]

List of adsorption energies corresponding to each structure.

field job_dirs: list[str] [Required]

List of directories where the adsorption jobs were run.

classmethod from_adsorption(structures, configuration_numbers, adsorption_energies, job_dirs)

Create an AdsorptionDocument from lists of structures and energies.

Parameters:

• structures (list[Structure]) – The list of adsorption structures.

• configuration_numbers (list[int]) – List of configuration numbers.

• adsorption_energies (list[float]) – A list of adsorption energies.

• job_dirs (list[str]) – List of job directories.

Returns:

An instance of AdsorptionDocument containing the provided data.

Return type:

AdsorptionDocument