Databases ============= .. _customise-templates: ==================== ========================= ======================================================= Database name Number of data-points Description ==================== ========================= ======================================================= ``dft_3d`` 75993 Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods ``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_2d_2021`` 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 ``alignn_ff_db`` 307113 Energy per atom, forces and stresses for ALIGNN-FF trainig for 75k materials. ``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 ``mp_3d_2020`` 127k CFID descriptors for materials project ``mp_3d`` 84k CFID descriptors for 84k materials project ``megnet2`` 133k 133k materials and their formation energy in MP ``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 ``qm9_dgl`` 130829 Various properties of molecules in QM9 dgl database ``cod`` 431778 Atomic structures from crystallographic open 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 ``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 ``pdbbind_core`` 195 Bio-molecular complexes database from PDBBind core ``qmof`` 20425 Bandgaps and total energies of metal organic frameowrks in QMOF database ``hmof`` 137651 Hypothetical MOF database ``snumat`` 10481 Bandgaps with hybrid functional ``arXiv`` 12500 arXiv dataset 1.8 million title, abstract and id dataset ``ssub`` 1726 SSUB formation energy for chemical formula dataset ``mlearn`` 1730 Machine learning force-field for elements datasets ``ocp10k`` 59886 Open Catalyst 10000 training, rest validation and test dataset ``ocp100k`` 149886 Open Catalyst 100000 training, rest validation and test dataset ``ocp_all`` 510214 Open Catalyst 460328 training, rest validation and test dataset ``tinnet_N`` 329 TinNet Nitrogen catalyst dataset ``tinnet_O`` 747 TinNet Oxygen catalyst dataset ``tinnet_OH`` 748 TinNet OH group catalyst dataset ``AGRA_O`` 1000 AGRA Oxygen catalyst dataset ``AGRA_OH`` 875 AGRA OH catalyst dataset ``AGRA_CO`` 193 AGRA CO catalyst dataset ``AGRA_CHO`` 214 AGRA CHO catalyst dataset ``AGRA_COOH`` 280 AGRA COOH catalyst dataset ``supercon_3d`` 1058 3D superconductor DFT dataset ``supercon_2d`` 161 2D superconductor DFT dataset ``supercon_chem`` 16414 Superconductor chemical formula dataset ``vacancydb`` 464 Vacancy formation energy dataset ``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``: .. code-block:: python 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 ------------------------------------------------ Description coming soon! 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^