pyxtal_ff_utilities

class pyxtal_ff.utilities.Database(name)

Bases: object

add(function, data)

Add descriptors for all structures to database.

append(value)

Append value to the end of the sequence.

close()

compute(function, data)

Compute descriptor for one structure to the database.

insert(index, value)

Insert the value to the dictionary at index.

store(structure_file, function, storage, ase_db=None)

Map structures to descriptors and store them, including features, to database. If compute is False, print pre-computed descriptors message.

pyxtal_ff.utilities.compute_descriptor(function, structure)

Compute descriptor for one structure.

pyxtal_ff.utilities.convert_to_ase_db(data, db_path='test.db')

pyxtal_ff.utilities.create_label(elements, hiddenlayers)

pyxtal_ff.utilities.get_descriptors_parameters(symmetry, system)

pyxtal_ff.utilities.parse_OUTCAR_comp(structure_file, N=1000000)

Extract structures/enegy/force information from compressed OUTCAR file

pyxtal_ff.utilities.parse_ase_db(db_path, N=None, Random=False)

pyxtal_ff.utilities.parse_dat(structure_files)

pyxtal_ff.utilities.parse_json(path, N=None, Random=False)

Extract structures/energy/forces/stress information from json file.

pyxtal_ff.utilities.parse_traj(structure_file)

pyxtal_ff.utilities.parse_xyz(structure_file, N=1000000)

Extract structures/enegy/force information of xyz file provided by the Cambridge group