Databases by application¶
Where to find training data and realistic targets: computed (DFT) databases give structures with properties, experimental databases give measured values and refined structures. MEIDNet needs, per material, one crystal structure plus one or more scalar properties (what data do I need?); the last column says how far each source is from that.
Pick an application:
- Solar cells and photovoltaics
- Semiconductor physics
- Batteries and ionic conductors
- Thermoelectrics
- Catalysis and surfaces
- Magnetism and superconductivity
- Mechanical, dielectric and piezoelectric
- 2D materials
- Porous materials and MOFs
- Generative-model benchmarks
- All databases
Solar cells and photovoltaics¶
What to look for: band gap in the 1.1-1.8 eV window (single junction) or 1.6-2.0 eV (tandem top cell), direct gap, strong absorption, formation energy / hull distance, defect tolerance, device records for the experimental side
As MEIDNet targets: dir_gap or any gap column + heat_all / e_above_hull; family = perovskite_abx3 (halide, oxide, chalcogenide), or your own prototype
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| Materials Project | computed | about 150,000 inorganic compounds | relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes | ready: export CIFs + a property table with the API; one prototype family per table |
| OQMD | computed | more than 1,000,000 structures | formation energy, stability (hull), band gap (PBE), many hypothetical prototypes (Heusler, perovskite, ...) | ready: prototype-decorated entries are exactly what a MEIDNet family describes |
| JARVIS-DFT (NIST) | computed | about 80,000 3D and 1,000 2D materials | OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset | ready; the richest single source of scalar targets per structure |
| NOMAD | computed | more than 10,000,000 calculations | raw and normalised DFT outputs from many codes; band structures, DOS, energies; FAIR provenance | needs curation: pick one code and functional before building a table |
| C2DB | computed | about 4,000 monolayers | stability (dynamic and thermodynamic), PBE / HSE / GW gaps, magnetic state, optical absorption, piezoelectric and Raman data for monolayers | ready for a 2D prototype family |
| Cubic perovskites (CMR, Castelli et al.) | computed | about 19,000 ABX3 compositions | formation (heat of formation) energies and direct / indirect gaps (GLLB-SC) for cubic ABX3 with O, N, S, F anions and their mixtures - the source of Perov-5 | the published MEIDNet benchmark (Perov-5 split): meidnet download-data |
| matminer datasets | computed + experimental | about 50 curated tables | one-line loaders for experimental band gaps (Zhuo 2018, 6,354 compounds; matbench_expt_gap 4,604), experimental formation enthalpies (Kim 2017), UCSB thermoelectrics, elastic tensors, dielectric constants, piezoelectric tensors, phonon data, superhard materials, HOIP perovskites | experimental tables are composition-only: join with a structure source (COD, Materials Project) to train; use them directly as realistic targets |
| Crystallography Open Database (COD) | experimental | more than 500,000 crystal structures | experimentally determined structures (organic and inorganic) as CIFs with references; no properties | structures: join with a property table to train; the natural source of experimental prototypes for family files |
| ICSD | experimental | about 300,000 inorganic structures | the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from | structures: licence forbids redistribution, train locally |
| Perovskite Database Project | experimental | more than 42,000 solar-cell devices | device-level records: composition, architecture, efficiency, Voc, Jsc, FF, stability, processing conditions, from the literature | no crystal structures per record: use it to choose realistic gap / composition targets and to check candidates against what has been made |
| Hybrid organic-inorganic perovskites (Kim et al. 2017) | computed | 1,346 HOIPs | DFT structures, band gaps and dielectric constants of ABX3 hybrid perovskites | ready, but organic A-site cations need a family file with molecular site groups (not shipped) |
| Experimental band gaps (Zhuo et al. 2018) | experimental | 6,354 compounds | measured band gaps by composition, with the matbench_expt_gap subset as a standard task | targets and validation of predicted gaps; no structures |
| Materials Data Facility | computed + experimental | hundreds of datasets | a registry of published materials datasets, experimental and computed, with DOIs | a place to find and to publish tables |
Semiconductor physics¶
What to look for: band gaps at several levels of theory (PBE, HSE, mBJ) and experimental, effective masses, dielectric constants, carrier mobility proxies, band edges, phonons
As MEIDNet targets: gap, effective mass or dielectric constant as scalar targets; keep the level of theory consistent inside one table
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| Materials Project | computed | about 150,000 inorganic compounds | relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes | ready: export CIFs + a property table with the API; one prototype family per table |
| OQMD | computed | more than 1,000,000 structures | formation energy, stability (hull), band gap (PBE), many hypothetical prototypes (Heusler, perovskite, ...) | ready: prototype-decorated entries are exactly what a MEIDNet family describes |
| AFLOW | computed | more than 3,500,000 entries | formation enthalpy, band gaps, elastic and thermal properties (AGL), Debye temperature, magnetic moments, prototype encyclopedia | ready; the AFLOW prototype library is a good source of family files |
| JARVIS-DFT (NIST) | computed | about 80,000 3D and 1,000 2D materials | OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset | ready; the richest single source of scalar targets per structure |
| Alexandria | computed | about 4,500,000 PBE and 400,000 PBEsol / SCAN structures | formation energy, hull distance, band gap, magnetic moment, for a very large set of hypothetical compounds (1D, 2D, 3D) | ready; the usual pre-training set of generative models (MatterGen's Alex-MP-20 split) |
| NOMAD | computed | more than 10,000,000 calculations | raw and normalised DFT outputs from many codes; band structures, DOS, energies; FAIR provenance | needs curation: pick one code and functional before building a table |
| Materials Cloud | computed | curated archives (MC3D, MC2D, phonons, ...) | MC3D relaxed structures, MC2D exfoliable monolayers, phonon database, Sssp pseudopotential sets, workflow provenance (AiiDA) | ready for MC3D / MC2D tables |
| C2DB | computed | about 4,000 monolayers | stability (dynamic and thermodynamic), PBE / HSE / GW gaps, magnetic state, optical absorption, piezoelectric and Raman data for monolayers | ready for a 2D prototype family |
| Cubic perovskites (CMR, Castelli et al.) | computed | about 19,000 ABX3 compositions | formation (heat of formation) energies and direct / indirect gaps (GLLB-SC) for cubic ABX3 with O, N, S, F anions and their mixtures - the source of Perov-5 | the published MEIDNet benchmark (Perov-5 split): meidnet download-data |
| Matbench and Matbench Discovery | computed | 13 tasks (Matbench); 257,000 WBM test structures (Discovery) | standardised property-prediction tasks (gap, formation energy, moduli, dielectric, ...) with fixed folds; Discovery ranks universal potentials on stability prediction with F1, DAF, RMSD and a leaderboard with plots | use the tasks as property tables; the Discovery leaderboard is the model for MEIDNet Benchmarks |
| matminer datasets | computed + experimental | about 50 curated tables | one-line loaders for experimental band gaps (Zhuo 2018, 6,354 compounds; matbench_expt_gap 4,604), experimental formation enthalpies (Kim 2017), UCSB thermoelectrics, elastic tensors, dielectric constants, piezoelectric tensors, phonon data, superhard materials, HOIP perovskites | experimental tables are composition-only: join with a structure source (COD, Materials Project) to train; use them directly as realistic targets |
| Crystallography Open Database (COD) | experimental | more than 500,000 crystal structures | experimentally determined structures (organic and inorganic) as CIFs with references; no properties | structures: join with a property table to train; the natural source of experimental prototypes for family files |
| ICSD | experimental | about 300,000 inorganic structures | the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from | structures: licence forbids redistribution, train locally |
| Hybrid organic-inorganic perovskites (Kim et al. 2017) | computed | 1,346 HOIPs | DFT structures, band gaps and dielectric constants of ABX3 hybrid perovskites | ready, but organic A-site cations need a family file with molecular site groups (not shipped) |
| Experimental band gaps (Zhuo et al. 2018) | experimental | 6,354 compounds | measured band gaps by composition, with the matbench_expt_gap subset as a standard task | targets and validation of predicted gaps; no structures |
| QMOF | computed | about 20,000 MOFs | DFT-optimised MOF structures with band gaps and charges | beyond today's cell-size limit; targets and descriptors |
| Materials Data Facility | computed + experimental | hundreds of datasets | a registry of published materials datasets, experimental and computed, with DOIs | a place to find and to publish tables |
Batteries and ionic conductors¶
What to look for: ionic conductivity, migration barriers, voltage, stability window, volume change, hull distance
As MEIDNet targets: formation energy + conductivity (log scale) as targets; families with a mobile-ion site group
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| Materials Project | computed | about 150,000 inorganic compounds | relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes | ready: export CIFs + a property table with the API; one prototype family per table |
| Crystallography Open Database (COD) | experimental | more than 500,000 crystal structures | experimentally determined structures (organic and inorganic) as CIFs with references; no properties | structures: join with a property table to train; the natural source of experimental prototypes for family files |
| ICSD | experimental | about 300,000 inorganic structures | the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from | structures: licence forbids redistribution, train locally |
| Liverpool Ionic Conductivity Database (LiIonDB) | experimental | about 800 measurements | experimental Li-ion conductivities with temperature and the reported phase, from the literature | targets (log conductivity); join with COD / Materials Project structures |
| Materials Project battery explorer | computed | about 4,000 intercalation electrodes | average voltage, capacity, volume change and stability of intercalation electrodes computed from the MP structures | ready: voltage and capacity as targets on the host-structure family |
| Materials Data Facility | computed + experimental | hundreds of datasets | a registry of published materials datasets, experimental and computed, with DOIs | a place to find and to publish tables |
Thermoelectrics¶
What to look for: Seebeck coefficient, electrical and thermal conductivity, zT, carrier concentration and temperature; experimental data is temperature-resolved
As MEIDNet targets: zT or Seebeck at a fixed temperature as a scalar target
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| AFLOW | computed | more than 3,500,000 entries | formation enthalpy, band gaps, elastic and thermal properties (AGL), Debye temperature, magnetic moments, prototype encyclopedia | ready; the AFLOW prototype library is a good source of family files |
| JARVIS-DFT (NIST) | computed | about 80,000 3D and 1,000 2D materials | OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset | ready; the richest single source of scalar targets per structure |
| matminer datasets | computed + experimental | about 50 curated tables | one-line loaders for experimental band gaps (Zhuo 2018, 6,354 compounds; matbench_expt_gap 4,604), experimental formation enthalpies (Kim 2017), UCSB thermoelectrics, elastic tensors, dielectric constants, piezoelectric tensors, phonon data, superhard materials, HOIP perovskites | experimental tables are composition-only: join with a structure source (COD, Materials Project) to train; use them directly as realistic targets |
| UCSB thermoelectrics (Gaultois et al.) | experimental | about 1,100 compounds | experimental Seebeck, resistivity, thermal conductivity, zT at a given temperature | targets; join with structures |
| Starrydata | experimental | tens of thousands of digitised curves | temperature-dependent thermoelectric and other property curves digitised from papers | targets at a chosen temperature |
| Materials Data Facility | computed + experimental | hundreds of datasets | a registry of published materials datasets, experimental and computed, with DOIs | a place to find and to publish tables |
Catalysis and surfaces¶
What to look for: adsorption energies, reaction barriers, surface energies, work functions
As MEIDNet targets: bulk descriptors (formation energy, d-band proxies) only - MEIDNet works on bulk prototypes, not slabs
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| Materials Project | computed | about 150,000 inorganic compounds | relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes | ready: export CIFs + a property table with the API; one prototype family per table |
| NOMAD | computed | more than 10,000,000 calculations | raw and normalised DFT outputs from many codes; band structures, DOS, energies; FAIR provenance | needs curation: pick one code and functional before building a table |
| Open Catalyst (OC20 / OC22) | computed | more than 1,300,000 relaxations | adsorbate-surface relaxations with energies and forces; the standard catalysis ML benchmark | surfaces are out of MEIDNet's scope; use the bulk subsets as structure sources |
| Catalysis-Hub | computed | more than 100,000 reaction energies | adsorption and reaction energies on surfaces with the DFT settings used | descriptors only |
| Materials Data Facility | computed + experimental | hundreds of datasets | a registry of published materials datasets, experimental and computed, with DOIs | a place to find and to publish tables |
Magnetism and superconductivity¶
What to look for: magnetic moment and ordering, Curie / Neel temperature, superconducting Tc with the structure it belongs to
As MEIDNet targets: total magnetization per formula unit, Tc (log scale) as scalar targets
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| Materials Project | computed | about 150,000 inorganic compounds | relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes | ready: export CIFs + a property table with the API; one prototype family per table |
| OQMD | computed | more than 1,000,000 structures | formation energy, stability (hull), band gap (PBE), many hypothetical prototypes (Heusler, perovskite, ...) | ready: prototype-decorated entries are exactly what a MEIDNet family describes |
| AFLOW | computed | more than 3,500,000 entries | formation enthalpy, band gaps, elastic and thermal properties (AGL), Debye temperature, magnetic moments, prototype encyclopedia | ready; the AFLOW prototype library is a good source of family files |
| JARVIS-DFT (NIST) | computed | about 80,000 3D and 1,000 2D materials | OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset | ready; the richest single source of scalar targets per structure |
| Alexandria | computed | about 4,500,000 PBE and 400,000 PBEsol / SCAN structures | formation energy, hull distance, band gap, magnetic moment, for a very large set of hypothetical compounds (1D, 2D, 3D) | ready; the usual pre-training set of generative models (MatterGen's Alex-MP-20 split) |
| Crystallography Open Database (COD) | experimental | more than 500,000 crystal structures | experimentally determined structures (organic and inorganic) as CIFs with references; no properties | structures: join with a property table to train; the natural source of experimental prototypes for family files |
| ICSD | experimental | about 300,000 inorganic structures | the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from | structures: licence forbids redistribution, train locally |
| SuperCon (NIMS) and 3DSC | experimental | about 16,000 Tc entries; 3DSC links 5,700 to structures | experimental superconducting critical temperatures; 3DSC matches them to ICSD / Materials Project structures | 3DSC is ready (structure + Tc); use log Tc as the target |
| MAGNDATA (Bilbao) | experimental | about 2,000 magnetic structures | experimentally determined commensurate and incommensurate magnetic structures | structures with magnetic ordering; join with moments as targets |
Mechanical, dielectric and piezoelectric¶
What to look for: bulk and shear moduli, hardness, dielectric tensor, piezoelectric coefficients, phonon stability
As MEIDNet targets: bulk modulus, dielectric constant or a piezoelectric scalar as targets
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| Materials Project | computed | about 150,000 inorganic compounds | relaxed structures, formation energy, energy above hull, PBE/r2SCAN band gaps, magnetic ordering, elastic / dielectric / piezoelectric tensors, phonons for a subset, X-ray absorption, battery (intercalation) electrodes | ready: export CIFs + a property table with the API; one prototype family per table |
| AFLOW | computed | more than 3,500,000 entries | formation enthalpy, band gaps, elastic and thermal properties (AGL), Debye temperature, magnetic moments, prototype encyclopedia | ready; the AFLOW prototype library is a good source of family files |
| JARVIS-DFT (NIST) | computed | about 80,000 3D and 1,000 2D materials | OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset | ready; the richest single source of scalar targets per structure |
| Materials Cloud | computed | curated archives (MC3D, MC2D, phonons, ...) | MC3D relaxed structures, MC2D exfoliable monolayers, phonon database, Sssp pseudopotential sets, workflow provenance (AiiDA) | ready for MC3D / MC2D tables |
| Matbench and Matbench Discovery | computed | 13 tasks (Matbench); 257,000 WBM test structures (Discovery) | standardised property-prediction tasks (gap, formation energy, moduli, dielectric, ...) with fixed folds; Discovery ranks universal potentials on stability prediction with F1, DAF, RMSD and a leaderboard with plots | use the tasks as property tables; the Discovery leaderboard is the model for MEIDNet Benchmarks |
| matminer datasets | computed + experimental | about 50 curated tables | one-line loaders for experimental band gaps (Zhuo 2018, 6,354 compounds; matbench_expt_gap 4,604), experimental formation enthalpies (Kim 2017), UCSB thermoelectrics, elastic tensors, dielectric constants, piezoelectric tensors, phonon data, superhard materials, HOIP perovskites | experimental tables are composition-only: join with a structure source (COD, Materials Project) to train; use them directly as realistic targets |
| Crystallography Open Database (COD) | experimental | more than 500,000 crystal structures | experimentally determined structures (organic and inorganic) as CIFs with references; no properties | structures: join with a property table to train; the natural source of experimental prototypes for family files |
| ICSD | experimental | about 300,000 inorganic structures | the reference collection of experimentally determined inorganic structures; the ground truth most DFT databases start from | structures: licence forbids redistribution, train locally |
| Materials Data Facility | computed + experimental | hundreds of datasets | a registry of published materials datasets, experimental and computed, with DOIs | a place to find and to publish tables |
2D materials¶
What to look for: exfoliation energy, gap, magnetic state, dynamic stability of monolayers
As MEIDNet targets: a 2D prototype family (e.g. MXene or TMD) with gap and exfoliation energy as targets
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| JARVIS-DFT (NIST) | computed | about 80,000 3D and 1,000 2D materials | OptB88vdW and TBmBJ band gaps, effective masses, dielectric functions, solar-cell efficiency (SLME), elastic tensors, piezoelectric and thermoelectric (BoltzTraP) properties, exfoliation energies, superconducting Tc (electron-phonon) for a subset | ready; the richest single source of scalar targets per structure |
| Alexandria | computed | about 4,500,000 PBE and 400,000 PBEsol / SCAN structures | formation energy, hull distance, band gap, magnetic moment, for a very large set of hypothetical compounds (1D, 2D, 3D) | ready; the usual pre-training set of generative models (MatterGen's Alex-MP-20 split) |
| Materials Cloud | computed | curated archives (MC3D, MC2D, phonons, ...) | MC3D relaxed structures, MC2D exfoliable monolayers, phonon database, Sssp pseudopotential sets, workflow provenance (AiiDA) | ready for MC3D / MC2D tables |
| C2DB | computed | about 4,000 monolayers | stability (dynamic and thermodynamic), PBE / HSE / GW gaps, magnetic state, optical absorption, piezoelectric and Raman data for monolayers | ready for a 2D prototype family |
| 2DMatPedia | computed | about 6,000 monolayers | exfoliation energy, band gap, magnetic moment of monolayers derived from bulk databases | ready for a 2D prototype family |
Porous materials and MOFs¶
What to look for: pore geometry, gas uptake, band gap of the framework, stability
As MEIDNet targets: frameworks exceed MEIDNet's cell-size limit today (max_sites); use the property tables to set targets and the descriptors as inspiration
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| Crystallography Open Database (COD) | experimental | more than 500,000 crystal structures | experimentally determined structures (organic and inorganic) as CIFs with references; no properties | structures: join with a property table to train; the natural source of experimental prototypes for family files |
| Cambridge Structural Database (CSD) | experimental | more than 1,300,000 organic and metal-organic structures | experimental molecular and MOF crystal structures | beyond today's cell-size limit; descriptors only |
| QMOF | computed | about 20,000 MOFs | DFT-optimised MOF structures with band gaps and charges | beyond today's cell-size limit; targets and descriptors |
| CoRE MOF | experimental | about 14,000 experimental MOFs | computation-ready experimental MOF structures with pore descriptors | beyond today's cell-size limit |
Generative-model benchmarks¶
What to look for: fixed splits used by CDVAE, DiffCSP, MatterGen and MEIDNet; validity, uniqueness, novelty and stability metrics
As MEIDNet targets: the Perov-5 split is the published MEIDNet benchmark; MP-20 and Carbon-24 test structure representation
| database | kind | size | features | use with MEIDNet |
|---|---|---|---|---|
| OQMD | computed | more than 1,000,000 structures | formation energy, stability (hull), band gap (PBE), many hypothetical prototypes (Heusler, perovskite, ...) | ready: prototype-decorated entries are exactly what a MEIDNet family describes |
| Alexandria | computed | about 4,500,000 PBE and 400,000 PBEsol / SCAN structures | formation energy, hull distance, band gap, magnetic moment, for a very large set of hypothetical compounds (1D, 2D, 3D) | ready; the usual pre-training set of generative models (MatterGen's Alex-MP-20 split) |
| GNoME (DeepMind) | computed | about 380,000 stable crystals | structures predicted stable with DFT energies and hull distances; no electronic properties | structures only: join with a computed property before training |
| Cubic perovskites (CMR, Castelli et al.) | computed | about 19,000 ABX3 compositions | formation (heat of formation) energies and direct / indirect gaps (GLLB-SC) for cubic ABX3 with O, N, S, F anions and their mixtures - the source of Perov-5 | the published MEIDNet benchmark (Perov-5 split): meidnet download-data |
| CDVAE splits (Perov-5, MP-20, Carbon-24) | computed | 18,928 / 45,231 / 10,153 structures | fixed train / val / test splits used by generative-model papers; Perov-5 carries formation energy and band gap, the others energies only | ready: the format meidnet reads directly (id, cif, property columns) |
| Matbench and Matbench Discovery | computed | 13 tasks (Matbench); 257,000 WBM test structures (Discovery) | standardised property-prediction tasks (gap, formation energy, moduli, dielectric, ...) with fixed folds; Discovery ranks universal potentials on stability prediction with F1, DAF, RMSD and a leaderboard with plots | use the tasks as property tables; the Discovery leaderboard is the model for MEIDNet Benchmarks |
All databases¶
| database | kind | access | licence | applications |
|---|---|---|---|---|
| Materials Project | computed | web, mp-api (free key) | CC BY 4.0 | Solar cells and photovoltaics, Semiconductor physics, Batteries and ionic conductors, Magnetism and superconductivity, Mechanical, dielectric and piezoelectric, Catalysis and surfaces |
| OQMD | computed | web, REST API, full download | open | Solar cells and photovoltaics, Semiconductor physics, Magnetism and superconductivity, Generative-model benchmarks |
| AFLOW | computed | web, REST / AFLUX API | open | Semiconductor physics, Mechanical, dielectric and piezoelectric, Thermoelectrics, Magnetism and superconductivity |
| JARVIS-DFT (NIST) | computed | web, jarvis-tools (figshare downloads) | open (NIST) | Solar cells and photovoltaics, Semiconductor physics, Thermoelectrics, Mechanical, dielectric and piezoelectric, 2D materials, Magnetism and superconductivity |
| Alexandria | computed | bulk download | CC BY 4.0 | Generative-model benchmarks, Semiconductor physics, Magnetism and superconductivity, 2D materials |
| GNoME (DeepMind) | computed | download | CC BY-NC 4.0 | Generative-model benchmarks |
| NOMAD | computed | web, API, raw calculation files | CC BY 4.0 | Semiconductor physics, Solar cells and photovoltaics, Catalysis and surfaces |
| Materials Cloud | computed | web, archive downloads | CC BY 4.0 (per archive) | 2D materials, Mechanical, dielectric and piezoelectric, Semiconductor physics |
| C2DB | computed | web, ASE database download | CC BY 4.0 | 2D materials, Semiconductor physics, Solar cells and photovoltaics |
| 2DMatPedia | computed | web, download | open | 2D materials |
| Cubic perovskites (CMR, Castelli et al.) | computed | web, ASE database download | CC BY 4.0 | Solar cells and photovoltaics, Semiconductor physics, Generative-model benchmarks |
| CDVAE splits (Perov-5, MP-20, Carbon-24) | computed | download (CSV with CIF column) | MIT (repository) | Generative-model benchmarks |
| Matbench and Matbench Discovery | computed | web, matbench / matbench-discovery packages | open | Generative-model benchmarks, Semiconductor physics, Mechanical, dielectric and piezoelectric |
| matminer datasets | computed + experimental | matminer.datasets.load_dataset | per dataset | Semiconductor physics, Solar cells and photovoltaics, Thermoelectrics, Mechanical, dielectric and piezoelectric |
| Crystallography Open Database (COD) | experimental | web, full download, REST | public domain (CC0) | Semiconductor physics, Solar cells and photovoltaics, Batteries and ionic conductors, Magnetism and superconductivity, Mechanical, dielectric and piezoelectric, Porous materials and MOFs |
| ICSD | experimental | licence (most universities have it) | commercial | Semiconductor physics, Solar cells and photovoltaics, Batteries and ionic conductors, Magnetism and superconductivity, Mechanical, dielectric and piezoelectric |
| Cambridge Structural Database (CSD) | experimental | licence | commercial (CSD-Community subset free) | Porous materials and MOFs |
| Perovskite Database Project | experimental | web, download | CC BY 4.0 | Solar cells and photovoltaics |
| Hybrid organic-inorganic perovskites (Kim et al. 2017) | computed | download (Scientific Data), matminer | CC BY 4.0 | Solar cells and photovoltaics, Semiconductor physics |
| Experimental band gaps (Zhuo et al. 2018) | experimental | paper SI, matminer expt_gap | per paper | Semiconductor physics, Solar cells and photovoltaics |
| Liverpool Ionic Conductivity Database (LiIonDB) | experimental | web, download | open | Batteries and ionic conductors |
| Materials Project battery explorer | computed | web, mp-api | CC BY 4.0 | Batteries and ionic conductors |
| UCSB thermoelectrics (Gaultois et al.) | experimental | matminer ucsb_thermoelectrics | open | Thermoelectrics |
| Starrydata | experimental | web, download | open | Thermoelectrics |
| Open Catalyst (OC20 / OC22) | computed | download, fairchem | CC BY 4.0 | Catalysis and surfaces |
| Catalysis-Hub | computed | web, GraphQL API | open | Catalysis and surfaces |
| SuperCon (NIMS) and 3DSC | experimental | NIMS MDR, 3DSC on GitHub | open (3DSC) | Magnetism and superconductivity |
| MAGNDATA (Bilbao) | experimental | web | open | Magnetism and superconductivity |
| QMOF | computed | download (figshare) | CC BY 4.0 | Porous materials and MOFs, Semiconductor physics |
| CoRE MOF | experimental | download | CC BY 4.0 | Porous materials and MOFs |
| Materials Data Facility | computed + experimental | web, API | per dataset | Semiconductor physics, Solar cells and photovoltaics, Batteries and ionic conductors, Thermoelectrics, Catalysis and surfaces, Mechanical, dielectric and piezoelectric |
Missing one you use? Open an issue or edit benchmarks/catalog/databases.json.