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Databases

FigShare based databases

Open in Colab Open in SLMat

Database name Number of data-points Description
AGRA_CHO 214 AGRA CHO catalyst dataset
AGRA_COOH 280 AGRA COOH catalyst dataset
AGRA_CO 193 AGRA CO catalyst dataset
AGRA_OH 875 AGRA OH catalyst dataset
AGRA_O 1000 AGRA Oxygen catalyst dataset
aflow2 400k AFLOW dataset
alex_pbe_1d_all 100k Alexandria DB all 1D materials with PBE
alex_pbe_2d_all 200k Alexandria DB all 2D materials with PBE
alex_pbe_3d_all 5 million Alexandria DB all 3D materials with PBE
alex_pbe_hull 116k Alexandria DB convex hull stable materials with PBE functional
alex_pbesol_3d_all 500k Alexandria DB all 3D materials with PBEsol
alex_scan_3d_all 500k Alexandria DB all 3D materials with SCAN
alignn_ff_db 307113 Energy per atom, forces and stresses for ALIGNN-FF trainig for 75k materials.
arXiv 1796911 arXiv dataset 1.8 million title, abstract and id dataset
arxiv_summary 137927 arXiv summary dataset
c2db 3514 Various properties in C2DB database
cccbdb 1333 CCCBDB dataset
cfid_3d 55723 Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods with CFID
cod 431778 Atomic structures from crystallographic open database
dft_2d_2021 1079 Various 2D materials properties in JARVIS-DFT database computed with OptB88vdW
dft_2d 1109 Various 2D materials properties in JARVIS-DFT database computed with OptB88vdW
dft_3d_2021 55723 Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods
dft_3d 75993 Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods
edos_pdos 48469 Normalized electron and phonon density of states with interpolated values and fixed number of bins
halide_peroskites 229 Halide perovskite dataset
hmof 137651 Hypothetical MOF database
hopv 4855 Various properties of molecules in HOPV15 dataset
interfacedb 593 Interface property dataset
jff 2538 Various 3D materials properties in JARVIS-FF database computed with several force-fields
m3gnet_mpf_1.5mil 1.5 million 1.5 million structures and their energy, forces and stresses in MP
m3gnet_mpf 168k 168k structures and their energy, forces and stresses in MP
megnet2 133k 133k materials and their formation energy in MP
megnet 69239 Formation energy and bandgaps of 3D materials properties in Materials project database as on 2018, used in megnet
mlearn 1730 Machine learning force-field for elements datasets
mp_3d_2020 127k CFID descriptors for materials project
mp_3d 84k CFID descriptors for 84k materials project
mxene275 275 MXene dataset
ocp100k 149886 Open Catalyst 100000 training, rest validation and test dataset
ocp10k 59886 Open Catalyst 10000 training, rest validation and test dataset
ocp_all 510214 Open Catalyst 460328 training, rest validation and test dataset
omdb 12500 Bandgaps for organic polymers in OMDB database
oqmd_3d_no_cfid 817636 Formation energies and bandgaps of 3D materials from OQMD database
oqmd_3d 460k CFID descriptors for 460k materials in OQMD
pdbbind_core 195 Bio-molecular complexes database from PDBBind core
pdbbind 11189 Bio-molecular complexes database from PDBBind v2015
polymer_genome 1073 Electronic bandgap and diecltric constants of crystall ine polymer in polymer genome database
qe_tb 829574 Various 3D materials properties in JARVIS-QETB database
qm9_dgl 130829 Various properties of molecules in QM9 dgl database
qm9_std_jctc 130829 Various properties of molecules in QM9 database
qmof 20425 Bandgaps and total energies of metal organic frameowrks in QMOF database
raw_files 144895 Figshare links to download raw calculations VASP files from JARVIS-DFT
snumat 10481 Bandgaps with hybrid functional
ssub 1726 SSUB formation energy for chemical formula dataset
stm 1132 2D materials STM images in JARVIS-STM database
supercon_2d 161 2D superconductor DFT dataset
supercon_3d 1058 3D superconductor DFT dataset
supercon_chem 16414 Superconductor chemical formula dataset
surfacedb 607 Surface property dataset
tinnet_N 329 TinNet Nitrogen catalyst dataset
tinnet_OH 748 TinNet OH group catalyst dataset
tinnet_O 747 TinNet Oxygen catalyst dataset
twod_matpd 6351 Formation energy and bandgaps of 2D materials properties in 2DMatPedia database
vacancydb 464 Vacancy formation energy dataset
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)

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)