ase_database

This is summary documentation for hippynn.interfaces.ase_interface.ase_database module. Click here for full documentation.

Links to Full Documentation:

Dataset stored as ase database file (ideally either .json or .db, or in .xyz, .extxyz formats)

See: https://databases.fysik.dtu.dk/ase/ase/db/db.html for documentation on typical columns present in ase database

Typically used column names in ase db/xyz format:

positions : x,y,z cartesian positions (Angstrom) forces : x,y,z carteisian forces (ev/Angstrom) energy : energy (eV) energy_per_atom : energy per atom (eV/atom) cell : x,y,z of cell (3x3) (Angstrom) charges : atom-specific charges stress: (6,) atomic stresses initial_charges : atom-specific initial charges inital_magmoms :atom-specific initial magnetic moments numbers : atom Zs (integer) pbc : periodic boundary conditions (bool) ctime : computer time (float) mtime : time (float) dipole : molecular dipole (3) vector

Classes

AseDatabase(directory, name, inputs, ...[, ...])

Database stored as ase database file(s) in a directory.