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| 1 | +# Databases |
| 2 | + |
| 3 | +## [FigShare](https://figshare.com/authors/Kamal_Choudhary/4445539) based databases |
| 4 | + |
| 5 | +| Database name | Number of data-points | Description | |
| 6 | +|-------------------|-----------------------|---------------------------------------------------------------------------------------------------------------------------------------| |
| 7 | +| `dft_3d` | 75993 | Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods | |
| 8 | +| `dft_2d` | 1109 | Various 2D materials properties in JARVIS-DFT database computed with OptB88vdW | |
| 9 | +| `dft_3d_2021` | 55723 | Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods | |
| 10 | +| `dft_2d_2021` | 1079 | Various 2D materials properties in JARVIS-DFT database computed with OptB88vdW | |
| 11 | +| `qe_tb` | 829574 | Various 3D materials properties in JARVIS-QETB database | |
| 12 | +| `stm` | 1132 | 2D materials STM images in JARVIS-STM database | |
| 13 | +| `wtbh_electron` | 1440 | 3D and 2D materials Wannier tight-binding Hamiltonian dtaabase for electrons with spin-orbit coupling in JARVIS-WTB (Keyword: 'WANN') | |
| 14 | +| `wtbh_phonon` | 15502 | 3D and 2D materials Wannier tight-binding Hamiltonian for phonons at Gamma with finite difference (Keyword:FD-ELAST) | |
| 15 | +| `jff` | 2538 | Various 3D materials properties in JARVIS-FF database computed with several force-fields | |
| 16 | +| `alignn_ff_db` | 307113 | Energy per atom, forces and stresses for ALIGNN-FF trainig for 75k materials. | |
| 17 | +| `edos_pdos` | 48469 | Normalized electron and phonon density of states with interpolated values and fixed number of bins | |
| 18 | +| `megnet` | 69239 | Formation energy and bandgaps of 3D materials properties in Materials project database as on 2018, used in megnet | |
| 19 | +| `mp_3d_2020` | 127k | CFID descriptors for materials project | |
| 20 | +| `mp_3d` | 84k | CFID descriptors for 84k materials project | |
| 21 | +| `megnet2` | 133k | 133k materials and their formation energy in MP | |
| 22 | +| `twod_matpd` | 6351 | Formation energy and bandgaps of 2D materials properties in 2DMatPedia database | |
| 23 | +| `c2db` | 3514 | Various properties in C2DB database | |
| 24 | +| `polymer_genome` | 1073 | Electronic bandgap and diecltric constants of crystall ine polymer in polymer genome database | |
| 25 | +| `qm9_std_jctc` | 130829 | Various properties of molecules in QM9 database | |
| 26 | +| `qm9_dgl` | 130829 | Various properties of molecules in QM9 dgl database | |
| 27 | +| `cod` | 431778 | Atomic structures from crystallographic open database | |
| 28 | +| `oqmd_3d_no_cfid` | 817636 | Formation energies and bandgaps of 3D materials from OQMD database | |
| 29 | +| `oqmd_3d` | 460k | CFID descriptors for 460k materials in OQMD | |
| 30 | +| `omdb` | 12500 | Bandgaps for organic polymers in OMDB database | |
| 31 | +| `hopv` | 4855 | Various properties of molecules in HOPV15 dataset | |
| 32 | +| `pdbbind` | 11189 | Bio-molecular complexes database from PDBBind v2015 | |
| 33 | +| `pdbbind_core` | 195 | Bio-molecular complexes database from PDBBind core | |
| 34 | +| `qmof` | 20425 | Bandgaps and total energies of metal organic frameowrks in QMOF database | |
| 35 | +| `hmof` | 137651 | Hypothetical MOF database | |
| 36 | +| `snumat` | 10481 | Bandgaps with hybrid functional | |
| 37 | +| `arXiv` | 12500 | arXiv dataset 1.8 million title, abstract and id dataset | |
| 38 | +| `ssub` | 1726 | SSUB formation energy for chemical formula dataset | |
| 39 | +| `mlearn` | 1730 | Machine learning force-field for elements datasets | |
| 40 | +| `ocp10k` | 59886 | Open Catalyst 10000 training, rest validation and test dataset | |
| 41 | +| `ocp100k` | 149886 | Open Catalyst 100000 training, rest validation and test dataset | |
| 42 | +| `ocp_all` | 510214 | Open Catalyst 460328 training, rest validation and test dataset | |
| 43 | +| `tinnet_N` | 329 | TinNet Nitrogen catalyst dataset | |
| 44 | +| `tinnet_O` | 747 | TinNet Oxygen catalyst dataset | |
| 45 | +| `tinnet_OH` | 748 | TinNet OH group catalyst dataset | |
| 46 | +| `AGRA_O` | 1000 | AGRA Oxygen catalyst dataset | |
| 47 | +| `AGRA_OH` | 875 | AGRA OH catalyst dataset | |
| 48 | +| `AGRA_CO` | 193 | AGRA CO catalyst dataset | |
| 49 | +| `AGRA_CHO` | 214 | AGRA CHO catalyst dataset | |
| 50 | +| `AGRA_COOH` | 280 | AGRA COOH catalyst dataset | |
| 51 | +| `supercon_3d` | 1058 | 3D superconductor DFT dataset | |
| 52 | +| `supercon_2d` | 161 | 2D superconductor DFT dataset | |
| 53 | +| `supercon_chem` | 16414 | Superconductor chemical formula dataset | |
| 54 | +| `vacancydb` | 464 | Vacancy formation energy dataset | |
| 55 | +| `cfid_3d` | 55723 | Various 3D materials properties in JARVIS-DFT database computed with OptB88vdW and TBmBJ methods with CFID | |
| 56 | +| `raw_files` | 144895 | Figshare links to download raw calculations VASP files from JARVIS-DFT | |
| 57 | + |
| 58 | +All these datasets can be obtained using jarvis-tools as follows, |
| 59 | +exception to `stm`, `wtbh_electron`, `wtbh_phonon` which have their own |
| 60 | +modules in `jarvis.db.figshare`: |
| 61 | + |
| 62 | +``` python |
| 63 | +from jarvis.db.figshare import data |
| 64 | +d = data('dft_3d') #choose a name of dataset from above |
| 65 | +# See available keys |
| 66 | +print (d[0].keys()) |
| 67 | +# Dataset size |
| 68 | +print(len(d)) |
| 69 | + |
| 70 | +# Visualize an atoms object |
| 71 | +from jarvis.core.atoms import Atoms |
| 72 | +a = Atoms.from_dict(d[0]['atoms']) |
| 73 | +#You can visualize this in VESTA or other similar packages |
| 74 | +print(a) |
| 75 | + |
| 76 | +# If pandas framework needed |
| 77 | +import pandas as pd |
| 78 | +df = pd.DataFrame(d) |
| 79 | +print(df) |
| 80 | +``` |
| 81 | + |
| 82 | +## JARVIS-DFT |
| 83 | + |
| 84 | +Description coming soon! |
| 85 | + |
| 86 | +### JARVIS-Formation energy and bandgap |
| 87 | + |
| 88 | +### JARVIS-2D Exfoliation energies |
| 89 | + |
| 90 | +### JARVIS-MetaGGA (dielectric function and SLME, solar cells) |
| 91 | + |
| 92 | +### JARVIS-STM and STEM |
| 93 | + |
| 94 | +### JARVIS-WannierTB |
| 95 | + |
| 96 | +### JARVIS-Elastic constants |
| 97 | + |
| 98 | +### JARVIS-Topological materials (Spin-orbit Spillage) |
| 99 | + |
| 100 | +### JARVIS-DFPT (Piezoelectric, IR, Raman, dielectric, BEC) |
| 101 | + |
| 102 | +### JARVIS-BoltzTrap (Thermoelectrics coeff, eff. mass) |
| 103 | + |
| 104 | +### JARVIS-Magnetic moments |
| 105 | + |
| 106 | +### JARVIS-DFPT (Piezoelectric, IR, dielectric) |
| 107 | + |
| 108 | +### JARVIS-EFG |
| 109 | + |
| 110 | +### JARVIS-PBE0 and HSE06 |
| 111 | + |
| 112 | +### JARVIS-Heterostructure |
| 113 | + |
| 114 | +### JARVIS-EDOS-PDOS |
| 115 | + |
| 116 | +### JARVIS-Kpoint and cut-off |
| 117 | + |
| 118 | +## JARVIS-FF |
| 119 | + |
| 120 | +### Energetics |
| 121 | + |
| 122 | +### Elastic constants |
| 123 | + |
| 124 | +### Vacancy formation energy |
| 125 | + |
| 126 | +### Surface energy and Wulff-plots |
| 127 | + |
| 128 | +### Phonon DOS |
| 129 | + |
| 130 | +## JARVIS-RAW Files |
| 131 | + |
| 132 | +### JARVIS-DFT structure relaxation |
| 133 | + |
| 134 | +### JARVIS-DFT Elastic constants/finite difference |
| 135 | + |
| 136 | +### JARVIS-WannierTB |
| 137 | + |
| 138 | +### JARVIS-STM and STEM |
| 139 | + |
| 140 | +## External datasets used for ML training |
| 141 | + |
| 142 | +### Materials project dataset |
| 143 | + |
| 144 | +### QM9 dataset |
| 145 | + |
| 146 | +### OQMD dataset |
| 147 | + |
| 148 | +### AFLOW dataset |
| 149 | + |
| 150 | +### Polymer genome dataset |
| 151 | + |
| 152 | +### COD dataset |
| 153 | + |
| 154 | +### OMDB dataset |
| 155 | + |
| 156 | +### QMOF dataset |
| 157 | + |
| 158 | +### C2DB dataset |
| 159 | + |
| 160 | +### HPOV dataset |
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