jff 3D materials properties

The National Institute Of Standards And Technology (Nist) | 2018

Kamal Choudhary;

Description:

Various 3D materials properties in JARVIS-FF database computed with several force-fields from jarvis.db.figshare import data d = data('dft_3d') #choose a name of dataset from above # See available keys print (d[0].keys()) # Dataset size print(len(d)) # Visualize an atoms object from jarvis.core.atoms import Atoms a = Atoms.from_dict(d[0]['atoms']) #You can visualize this in VESTA or other similar packages print(a) # If pandas framework needed import pandas as pd df = pd.DataFrame(d) print(df)

Citation:

Kamal Choudhary

Keywords:

3D materials properties in JARVIS-FF,

Curator: hujianju@gmail.com