Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water

Description

The 1520 water clusters were extracted from Ref. 1. The respective energies and atomic forces were recomputed at the revPBE-D3/def2-TZVP [2-6], B3LYP-D3/def2-TZVP [4-6, 7, 8], and  BLYP-D3/def2-TZVP [4-6, 7, 9] level.

 Format

The data is stored in python compressed array format (.npz) with the atomization energy in kcal/mol and atomic forces in kcal/mol/Ang. The data set contains five np.ndarray

import numpy as np
data = np.load('revpbe.npz')
data['R']   # Cartesian coordinates of nuclei in Ang.
data['E']   # Total energy in kcal/mol
data['F']   # Atomic forces in kcal/mol/Ang.
data['N']   # Number of atoms in each structure
data['Z']   # Nuclear charges

References

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