pyxtal.database.collection module

class pyxtal.database.collection.Collection(name='molecules')[source]

Bases: object

Collection of molecular data. Used for obtaining pymatgen objects from a small database file.

Example of use:

>>> from pyxtal.database.collection import Collection
>>> test=Collection('molecules')
>>> test['H2O']
Molecule Summary
Site: O (0.0000, 0.0000, 0.0000)
Site: H (0.2774, 0.8929, 0.2544)
Site: H (0.6068, -0.2383, -0.7169)
>>> list(test)
['C60', 'H2O', 'CH4', 'NH3', 'benzene', 'naphthalene', 'anthracene', 'tetracene', 'pentacene', 'coumarin', 'resorcinol', 'benzamide', 'aspirin', 'ddt', 'lindane', 'glycine', 'glucose', 'ROY']

name – the type of collection to get. Defaults to “molecules”