nomad-dos-fingerprints 1.0

An implementation of DOS fingerprints for the NOMAD Laboratory.

This package implements fingerprints of the electronic density-of-states (DOS) for the evaluation of similarity of materials based on their electronic structures.

The fingerprints are based on a modification on the D-Fingerprints presented in Ref. [1]. Our modification allows to target specific energy ranges for the evaluation of the similarity of the electronic structure. As a similarity measure we use the Tanimoto coefficient [2].

Usage

Fingerprints are instances of the DOSFingerprint() class and can be calculated by providing the energy in [Joule] and the DOS in [states/unit cell/Joule] to the calculate() method. Furthermore, the parameters of a non-uniform grid can be chosen. The default grid is specialized on the energy range between -10 and 5 eV and emphasizes the upper valence region.

from nomad_dos_fingerprints import DOSFingerprint
dos_fingerprint = DOSFingerprint().calculate(<dos_energies>,<dos_values>)

To evaluate the similarity, the function tanimoto_similarity() can be used:

from nomad_dos_fingerprints import tanimoto_similarity
tc = tanimoto_similarity(dos_fingerprint_1, dos_fingerprint_2)

References

[1] Isayev et al., Chem. Mater. 2015, 27, 3, 735–743 (doi:10.1021/cm503507h)

[2] P. Willet et al., J. Chem. Inf. Comput . 38 , 983 996 (1998) (doi:10.1021/ci9800211)