Table 1. General Open-Source Databases for Solidsa.
| General databases | Electronic structure | Thermodynamics | Mechanical | Spectra | Synthesis/surface |
|---|---|---|---|---|---|
| Materials Project;6materialsproject.org;API available | Band structure, DOS, magnetic moment, charge densities, bonding and chemical environment, Fermi surfaces dielectric tensor | Phonon dispersion, Hull stability, formation energy, phase diagram, Pourbaix diagram (aqueous stability) | Elastic tensor, piezoelectric tensors, equation of states | XANES, XAFS, EXAFS, absorption spectra XRD | Surface energies, Wulff shape, suggested substrates, synthesis recipe |
| MPContribs(community-contributed data including experimental data); mpcontribs.org;API available | Band structure (including GW), effective masses, electronic transport, band alignment, DOS, Hubbard U/J | Formation energy, disordered structures, experimental phase and formation energies | Elastic constant | Surfaces, adsorbates | |
| NOMAD;7nomad-lab.eu;API available | Band structure, DOS, eigenvalues, angular spin momentum | Phonon dispersion, heat capacity, Helmholtz free energy | Stress tensor | Oscillator strength, transition dipole moment | |
| AFLOW;18aflowlib.org;API available | Band structure, DOS, magnetic properties | Formation energy, Debye temperature, vibrational free energy, heat capacity | Bulk modulus, Poisson ratio, elastic anisotropy | ||
| OQMD;8oqmd.org;API available | Band gap | Phase diagrams, formation energy | |||
| Materials Cloud;19www.materialscloud.org;API available | Band structure, DOS, magnetization, Wannier functions, band inversion strength,20 (anti)ferromagnetism | Phonon dispersion | Molecular IR/Raman spectroscopy | Exfoliation energy (2D mat.)21,22 | |
| NREL Materials Database;23−25materials.nrel.gov | Band gap (including GW), VBM/CBM, effective masses, magnetic moment | Formation energy, Hull stability | XRD | ||
| Computational Materials Repository;26cmr.fysik.dtu.dk | Band structure (including GW), effective masses, polarizabilities, band alignment | Formation energy, Hull stability | Elastic constant | Absorption spectra | Adsorption energy, surface energy |
| JARVIS;27jarvis.nist.gov;API available | Band gap, effective masses, magnetic moments, dielectric constants | Formation energy | Elastic tensor, piezoelectric tensors, equation of states | Frequency-dependent dielectric function, infrared intensities, spectroscopy limited maximum efficiency, XRD | Exfoliation energies |
| MatCloud;28http://matcloud.cnic.cn;API available | Band structure, DOS, dielectric constant | Formation energy, vibrational entropy,Gibbs free energy, heat capacity | Elastic tensor, shear modulus, Young’s modulus | Adsorption | |
| MPDS29 (including experimental data);mpds.io;API available | Band structure, DOS, effective mass, electrical conductivity, charge transfer, superconductivity, magnetic properties | Entropy thermal conductivity, Debye temperature, heat capacity, thermal expansion, Seebeck coefficient, phase transition temperature | Elastic moduli, sound velocity, compressibility | Optical absorption, work functions, refractive index | Decomposition |
| Materiae;30,31materiae.iphy.ac.cn;API available | Band structure (SOC), DOS (SOC), SOC band gap, topological class | ||||
| phonondb;31,32phonondb.mtl.kyoto-u.ac.jp | Phonon dispersion, phonon DOS, entropy, free energy, heat capacity, Gruneisen parameters | ||||
| MatNavi 33 (literature and experimental data);mits.nims.go.jp | Band structure, DOS, charge density | Phase diagrams (T), thermal capacity, diffusion coefficient | Tensile strength (metal), proof stress | XRD, XAS | Surface tension |
a
The list of properties intends to be as exhaustive as possible, but due to the high diversity of data, we only listed properties with more than 500 data points. Databases are marked if they include experimental results or an API (Application Programming Interface) for programmatic access.