Datasets of Ag and Li3PO4 used in Musaelian, Batzner, ..., Kozinsky: "Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics"

The data sets are shared as an extended xyz file. To read the data into a list of ase.Atoms objects:

from ase.io import read atoms = read('Ag_warm_nospin.xyz', index=':', format='extxyz') positions = atoms[0].get_positions() cell = atoms[0].get_cell() species = atoms[0].get_chemical_symbols() energy = atoms[0].get_potential_energy() forces = atoms[0].get_forces()