Databases

Database name

Number of data-points

Description

dft_3d

55723

Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods

dft_2d

1079

Various 2D materials properties in JARVIS-DFT database computed with OptB88vdW

qe_tb

829574

Various 3D materials properties in JARVIS-QETB database

stm

1132

2D materials STM images in JARVIS-STM database

wtbh_electron

1440

3D and 2D materials Wannier tight-binding Hamiltonian dtaabase for electrons with spin-orbit coupling in JARVIS-WTB (Keyword: ‘WANN’)

wtbh_phonon

15502

3D and 2D materials Wannier tight-binding Hamiltonian for phonons at Gamma with finite difference (Keyword:FD-ELAST)

jff

2538

Various 3D materials properties in JARVIS-FF database computed with several force-fields

edos_pdos

48469

Normalized electron and phonon density of states with interpolated values and fixed number of bins

megnet

69239

Formation energy and bandgaps of 3D materials properties in Materials project database as on 2018, used in megnet

twod_matpd

6351

Formation energy and bandgaps of 2D materials properties in 2DMatPedia database

c2db

3514

Various properties in C2DB database

polymer_genome

1073

Electronic bandgap and diecltric constants of crystall ine polymer in polymer genome database

qm9_std_jctc

130829

Various properties of molecules in QM9 database

cod

431778

Atomic structures from crystallographic open database

oqmd_3d_no_cfid

817636

Formation energies and bandgaps of 3D materials from OQMD database

omdb

12500

Bandgaps for organic polymers in OMDB database

hopv

4855

Various properties of molecules in HOPV15 dataset

pdbbind

11189

Bio-molecular complexes database from PDBBind v2015

qmof

20425

Bandgaps and total energies of metal organic frameowrks in QMOF database

hmof

137651

Hypothetical MOF database

cfid_3d

55723

Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods with CFID

raw_files

144895

Figshare links to download raw calculations VASP files from JARVIS-DFT

All these datasets can be obtained using jarvis-tools as follows, exception to stm, wtbh_electron, wtbh_phonon which have their own modules in jarvis.db.figshare:

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)

JARVIS-DFT

JARVIS-Formation energy and bandgap

JARVIS-2D Exfoliation energies

JARVIS-MetaGGA (dielectric function and SLME, solar cells)

JARVIS-STM and STEM

JARVIS-WannierTB

JARVIS-Elastic constants

JARVIS-Topological materials (Spin-orbit Spillage)

JARVIS-DFPT (Piezoelectric, IR, Raman, dielectric, BEC)

JARVIS-BoltzTrap (Thermoelectrics coeff, eff. mass)

JARVIS-Magnetic moments

JARVIS-DFPT (Piezoelectric, IR, dielectric)

JARVIS-EFG

JARVIS-PBE0 and HSE06

JARVIS-Heterostructure

JARVIS-EDOS-PDOS

JARVIS-Kpoint and cut-off

JARVIS-FF

Energetics

Elastic constants

Vacancy formation energy

Surface energy and Wulff-plots

Phonon DOS

JARVIS-RAW Files

JARVIS-DFT structure relaxation

JARVIS-DFT Elastic constants/finite difference

JARVIS-WannierTB

JARVIS-STM and STEM

External datasets used for ML training

Materials project dataset

QM9 dataset

OQMD dataset

AFLOW dataset

Polymer genome dataset

COD dataset

OMDB dataset

QMOF dataset

C2DB dataset

HPOV dataset