AI4QC/MateriaViva-Open

MateriaViva Open

10,903,588 deduplicated crystal structures, each held by at least one database whose licence permits redistribution and commercial use. This is the redistributable part of the 14,590,485-structure MateriaViva pool, which merges 55 materials databases by BAWL structure fingerprint: structures that only restricted, non-commercial or unlicensed databases hold are left out, and their properties with them.

For every structure that is included, the release carries what the full index holds for it: 113,459,302 property values over 148 properties (properties/); 850,417 curves — spectra, densities of states, band structures (curves/); model predictions for properties nobody has computed (predictions/).

Inclusion rule

A structure is included when an open-licence database holds it: the database supplied the stored structure, has its own entry with the same BAWL fingerprint, or lists it under its own identifier. A structure that a restricted database also holds is still included. A database citing another database's identifier (e.g. an entry saying "this is ICSD 1234") does not count as holding the structure.

	Structures
Full pool	14,590,485
Included	10,903,588
of which experimental	290,118
of which computed / hypothetical	10,613,470
Excluded	3,686,897

Licence of each row

Each row carries licence: the most permissive licence among the open databases that hold it (public domain, then attribution, then share-alike), and licence_from, the database that licence comes from. Attribution licences require crediting that database; CC BY-SA rows must stay CC BY-SA in derived datasets.

licence	Rows
CC-BY-4.0	10,584,933
CC0-1.0	268,053
CC-BY-SA-4.0	32,902
public-domain	12,418
MIT	5,087
Apache-2.0	195

Where the stored coordinates come from

For 2,471,566 rows (origin_open == false) the stored CIF was not supplied by an open database, although an open database holds the same structure (same fingerprint). These are mostly the legacy deduplicated pool, whose origin was not recorded, and AFLOW entries that Alexandria, OQMD, NOMAD or others also hold. Filter on origin_open if you need coordinates that come from an open database.

origin_source	Included rows with a non-open origin
legacy-local	1,252,278
aflow	1,146,355
elementa	30,230
icsd	14,629
gnome	11,992
omdb-organic	10,442
materiae	4,318
mofx-db	1,071
amcsd	227
odbx	14
sacada	4
rruff	3
openmx-2d-ab2	3

Property values

properties/<property>.parquet has one row per value: material_id, value, method, source, source_native_id, licence, licence_class. A structure often has several values for one property, from different databases or levels of theory (method); they are kept side by side, not averaged. bool properties are 0/1 numbers. properties/MANIFEST.json lists each property's unit and rows per source.

Property	Unit	Values	Structures	Sources
band_gap	eV	13,943,575	7,824,894	alexandria, nomad, oqmd, jarvis-qetb …
formation_energy_per_atom	eV/atom	12,377,989	8,777,728	alexandria, aflow, oqmd, jarvis-qetb …
total_energy_per_atom	eV/atom	12,091,066	8,505,529	alexandria, aflow, oqmd, jarvis-qetb …
spacegroup_number	—	9,658,652	7,463,710	alexandria, aflow, carolina, jarvis-dft …
energy_above_hull	eV/atom	8,895,858	7,259,115	alexandria, oqmd, matbench-discovery, materials-project …
total_magnetization	μB	7,064,021	6,048,431	alexandria, materials-project, jarvis-dft, elementa …
dos_at_fermi	states/eV	6,794,075	5,909,981	alexandria, materiae
band_gap_direct	eV	6,719,595	5,894,763	alexandria, materials-cloud-archive-static, bidb
phase_separation_energy	eV/atom	6,715,271	5,894,220	alexandria
volume_per_atom	ų/atom	5,303,898	2,702,251	nomad, aflow
max_residual_force	eV/Å	3,235,999	2,989,301	nomad, elementa
structure_prototype	—	3,007,443	2,255,376	aflow, mof-carbon-capture, matbench-discovery, qmof …
density	g/cm³	2,675,966	1,914,229	aflow, deem-zeolites, icsd, qmof …
co2_uptake	mol/kg	1,405,390	415,108	mof-carbon-capture, hmof
co2_heat_of_adsorption	kJ/mol	1,142,345	286,229	mof-carbon-capture
magnetization_per_atom	μB/atom	960,839	918,672	oqmd
poisson_ratio	—	882,331	183,873	deem-zeolites, jarvis-dft, materials-project, aflow …
largest_cavity_diameter	Å	493,874	463,975	mof-carbon-capture, hmof, fair-mofs, qmof …
pore_limiting_diameter	Å	493,874	463,975	mof-carbon-capture, hmof, fair-mofs, qmof …
void_fraction	—	468,330	445,463	mof-carbon-capture, hmof, fair-mofs, core-mof …
surface_area_gravimetric	m²/g	426,130	420,616	mof-carbon-capture, hmof, core-mof, mofx-db
dimensionality	—	419,324	394,328	alexandria, cmr-static, jarvis-dft, gnome …
youngs_modulus	GPa	406,893	136,002	deem-zeolites, hadb
pore_volume	cm³/g	297,226	292,971	mof-carbon-capture, core-mof
n2_uptake	mol/kg	289,129	288,862	mof-carbon-capture, mofx-db
co2_n2_selectivity	—	287,610	287,610	mof-carbon-capture
working_capacity_temperature_swing	mol/kg	287,610	287,610	mof-carbon-capture
working_capacity_vacuum_swing	mol/kg	287,610	287,610	mof-carbon-capture
n2_heat_of_adsorption	kJ/mol	285,827	285,827	mof-carbon-capture
is_gap_direct	—	264,982	195,861	materials-project, qmof, snumat
dielectric_constant_electronic	—	262,400	213,121	deem-zeolites, jarvis-dft, materials-project, phonondb …
measurement_temperature	K	244,260	238,161	cod
bulk_modulus_vrh	GPa	202,894	184,040	deem-zeolites, jarvis-dft, materials-project, aflow …
shear_modulus_vrh	GPa	199,927	181,088	deem-zeolites, jarvis-dft, materials-project, aflow …
experimentally_observed	—	192,278	187,946	materials-project, qmof
surface_area_volumetric	m²/cm³	180,462	157,821	hmof, fair-mofs, core-mof, mofx-db
fermi_energy	eV	173,661	169,258	materials-project, c2db
is_stable	—	170,211	166,028	materials-project
magnetization_per_volume	μB/ų	170,211	166,028	materials-project
is_metal	—	170,153	165,951	materials-project, amdb
magnetic_ordering	—	155,422	145,010	materials-project, snumat, novomag, amdb
decomposition_energy	eV/atom	153,566	62,430	gnome, materials-project, novomag
dielectric_constant_total	—	152,653	148,795	deem-zeolites, materials-project, jarvis-dft, jarvis-specialized-structures …
bulk_modulus_voigt	GPa	151,596	151,469	deem-zeolites, materials-project, nomad
bulk_modulus_reuss	GPa	151,536	151,409	deem-zeolites, materials-project, nomad
sound_velocity_longitudinal	m/s	151,400	151,357	deem-zeolites, materials-project
shear_modulus_voigt	GPa	149,937	149,810	deem-zeolites, materials-project, nomad
sound_velocity_transverse	m/s	148,518	148,475	deem-zeolites, materials-project
framework_density	T/1000 ų	148,197	148,195	deem-zeolites, pcod, open-framework-aluminophosphate
shear_modulus_reuss	GPa	146,626	146,499	deem-zeolites, materials-project, nomad
chemical_name	—	141,432	106,371	cod, icsd, open-framework-aluminophosphate
energy_per_t_atom	kJ/mol	136,008	136,008	deem-zeolites
decomposes_to	—	130,373	126,700	materials-project
topology_class	—	126,094	49,811	materiae, materials-cloud-archive-static
average_oxidation_states	—	124,820	120,998	materials-project
oxidation_states	—	124,820	120,998	materials-project
predicted_synthesizable	—	98,303	94,797	csllm-negatives
cbm	eV	95,095	92,582	materials-project
vbm	eV	95,095	92,582	materials-project
topology_invariant	—	82,861	44,199	materiae, materials-cloud-archive-static
magnetic_species	—	69,385	67,681	materials-project
seebeck_coefficient	μV/K	67,176	31,097	jarvis-dft, jarvis-specialized-structures
power_factor	μW/cm·K²	67,172	31,094	jarvis-dft, jarvis-specialized-structures
has_imaginary_phonon	—	64,437	39,513	phonix, jarvis-dft, phonondb, jarvis-specialized-structures
phonon_min_frequency	THz	64,437	39,513	phonix, jarvis-dft, phonondb, jarvis-specialized-structures
phonon_max_frequency	THz	64,394	39,491	phonix, jarvis-dft, phonondb, jarvis-specialized-structures
largest_free_path_diameter	Å	51,554	30,179	fair-mofs, core-mof
pore_channel_count	—	41,942	27,089	fair-mofs
lattice_thermal_conductivity	W/m·K	39,461	21,219	materials-project, phonix
symmetry_indicators	—	36,516	24,901	materiae
max_residual_stress	eV/ų	30,230	30,230	elementa
tc_superconducting	K	26,613	4,092	3dsc, superband, jarvis-specialized-structures, jarvis-dft
heat_of_formation	eV/atom	24,944	24,570	cmr-static
mineral_name	—	24,103	4,682	amcsd, cod, icsd, rruff …
debye_temperature	K	23,387	18,914	materials-project, aflow
heat_capacity	J/mol·K	21,761	20,280	phonondb, aflow
average_voltage	V	20,671	17,376	materials-project
battery_formula	—	20,671	17,376	materials-project
capacity_gravimetric	mAh/g	20,671	17,376	materials-project
capacity_volumetric	mAh/cm³	20,671	17,376	materials-project
electrode_stability_charged	eV/atom	20,671	17,376	materials-project
electrode_stability_discharged	eV/atom	20,671	17,376	materials-project
electrode_volume_change	fraction	20,671	17,376	materials-project
energy_density_gravimetric	Wh/kg	20,671	17,376	materials-project
energy_density_volumetric	Wh/L	20,671	17,376	materials-project
max_voltage_step	V	20,671	17,376	materials-project
num_voltage_steps	—	20,671	17,376	materials-project
working_ion	—	20,671	17,376	materials-project
framework_bond_dissociation_energy	eV/atom	20,243	20,194	fair-mofs
elastic_anisotropy	—	18,255	18,182	materials-project
nmr_efg_max	V/m²	17,636	16,175	jarvis-dft
dielectric_constant_ionic	—	17,104	13,361	materials-project, jarvis-dft, jarvis-specialized-structures
spillage	—	16,656	16,003	jarvis-dft, jarvis-specialized-structures
refractive_index	—	15,273	13,287	materials-project, materials-cloud-archive-static, webmineral
slme	%	13,715	12,430	jarvis-dft, jarvis-specialized-structures
structure_prediction_r_factor	—	12,415	12,415	pcod
piezoelectric_modulus	C/m²	10,974	8,663	jarvis-dft, materials-project
lattice_thermal_conductivity_coherence	W/m·K	8,434	7,689	phonix
lattice_thermal_conductivity_particle	W/m·K	8,420	7,678	phonix
eos_bulk_modulus	GPa	8,350	8,060	phonix
thermal_conductivity	W/m·K	7,867	7,710	aflow
thermal_expansion	1/K	7,865	7,708	aflow
born_effective_charge_max	e	7,741	7,558	phonondb
exfoliation_energy	meV/atom	6,815	5,824	2dmatpedia, jarvis-dft, jarvis-specialized-structures
gllbsc_derivative_discontinuity	eV	6,571	6,183	cmr-static
birefringence	—	6,050	4,796	materials-cloud-archive-static
effective_mass_electron	m_e	5,701	5,209	jarvis-dft, cmr-static, jarvis-specialized-structures
effective_mass_hole	m_e	5,687	5,193	jarvis-dft, cmr-static, jarvis-specialized-structures
superconductor_class	—	5,540	1,918	3dsc
magnetic_polarization	T	5,434	5,309	novomag
interlayer_binding_energy	meV/Ų	4,712	3,086	mc2d
measurement_pressure	GPa	4,443	1,303	cod, hex-high-pressure
work_function	eV	4,225	3,725	c2db, materials-project
piezoelectric_max_direction	—	4,053	3,979	materials-project
continuous_symmetry_measure	—	3,940	3,740	materials-project
coordination_environments	—	3,940	3,740	materials-project
shg_coefficient	pm/V	3,429	2,566	materials-cloud-archive-static
migration_barrier	eV	2,985	214	spse
electron_phonon_coupling	—	1,526	1,431	jarvis-specialized-structures
phonon_log_average_frequency	K	1,526	1,431	jarvis-specialized-structures
easy_axis	—	1,521	1,489	novomag
magnetic_anisotropy_constant	MJ/m³	1,521	1,489	novomag
ar_uptake	mol/kg	1,519	1,252	mofx-db
h2_uptake	g/L	1,160	106	mofx-db
dynamically_stable	—	1,049	1,023	bidb
layer_group_number	—	1,049	1,023	bidb
pearson_symbol	—	957	942	aflow-prototypes, sacada
surface_energy	J/m²	695	232	materials-project
bulk_modulus_eos	GPa	428	428	materials-project
bulk_modulus_pressure_derivative	—	428	428	materials-project
strukturbericht	—	356	355	aflow-prototypes
mohs_hardness	—	267	264	webmineral
has_reconstructed_surface	—	237	232	materials-project
surface_anisotropy	—	229	226	materials-project
wulff_shape_factor	—	229	226	materials-project
measured_chemistry	—	201	138	rruff
r_factor	—	185	183	open-framework-aluminophosphate
grain_boundary_energy	J/m²	164	106	materials-project
elf_max	—	145	145	materials-cloud-archive-static
grain_boundary_types	—	106	106	materials-project
work_of_separation	J/m²	106	106	materials-project
relative_energy_to_diamond	eV/atom	23	21	sacada
altermagnetic_split_fraction	%	22	22	amdb
altermagnetic_splitting_avg	eV	22	22	amdb
altermagnetic_splitting_max	eV	22	22	amdb
hardness_vickers	GPa	20	18	sacada
curie_temperature	K	6	6	novomag
ionic_conductivity	S/cm	5	5	obelix

Curves

curves/<type>-<format>-NNNNN.parquet: material_id, curve_type, fmt, label, method, source, source_native_id, licence, licence_class, data. data is the payload as the MateriaViva site serves it: JSON {"x": [...], "y": [...]} for xy, a peak list for peaks, SVG text for svg (rendered band structures).

Type	Format	Curves	Sources
xas	xy	368,886	materials-project
xrd	peaks	149,505	amcsd, deem-zeolites
dos	xy	111,809	materiae, superband, materials-project
band_structure	xy	88,165	materials-project
band_structure	svg	66,624	materiae
phonon_dos	xy	45,292	phonix, phonondb, materials-project
kappa_cumulative	xy	7,836	phonix
kappa_spectral	xy	7,836	phonix
raman	xy	2,072	rruff
absorption	xy	1,292	materials-project
xrd	xy	934	rruff
ir	xy	166	rruff

Predicted properties

predictions/<task>.parquet holds material_id and the predicted value for one property. These are model predictions, not measurements: a CGTNet model per property, trained on values collected from the source databases and applied to the structures inside that property's applicability gate. 95 of 140 properties are complete (521,365,770 values on the structures in this release); the rest are still training or queued. <task>.json records how the model was selected, the gate, and any warning that goes with the numbers.

Property (task)	Domain	Predicted structures
structure_prediction_r_factor__geometric	pool-wide	10,846,272
mohs_hardness__experiment	synthesized-only	10,713,345
phonon_max_frequency__gga	pool-wide	10,525,278
phonon_min_frequency__gga	pool-wide	10,525,271
has_imaginary_phonon__gga	pool-wide	10,525,257
heat_capacity__pbesol	pool-wide	10,507,877
decomposition_energy__PBE__U__MP2026_equilibrium_reaction_energy	pool-wide	10,491,003
decomposition_energy__PBE__NOVOMAG	pool-wide	10,469,372
eos_bulk_modulus__dfpt-phonon	pool-wide	10,432,279
lattice_thermal_conductivity_particle__gga	pool-wide	10,408,152
lattice_thermal_conductivity_coherence__gga	pool-wide	10,408,135
continuous_symmetry_measure__other	pool-wide	10,369,251
lattice_thermal_conductivity__gga	pool-wide	10,228,397
tc_superconducting__experiment	synthesized-only	10,143,120
poisson_ratio__PBE__U__MP2026	pool-wide	9,958,143
elastic_anisotropy__gga	pool-wide	9,958,114
shear_modulus_vrh__gga	pool-wide	9,928,239
bulk_modulus_vrh__gga	pool-wide	9,927,448
debye_temperature__gga	pool-wide	9,887,490
sound_velocity_transverse__gga	pool-wide	9,872,732
sound_velocity_longitudinal__gga	pool-wide	9,872,730
shear_modulus_reuss__gga	pool-wide	9,872,704
shear_modulus_voigt__gga	pool-wide	9,872,703
bulk_modulus_voigt__gga	pool-wide	9,872,696
bulk_modulus_reuss__gga	pool-wide	9,872,693
poisson_ratio__PBE_AEL__AFLOW	pool-wide	9,864,315
thermal_expansion__gga	pool-wide	9,864,287
thermal_conductivity__gga	pool-wide	9,864,285
seebeck_coefficient__BoltzTraP_p-type	pool-wide	9,857,284
power_factor__BoltzTraP_n-type	pool-wide	9,857,283
power_factor__BoltzTraP_p-type	pool-wide	9,857,277
seebeck_coefficient__BoltzTraP_n-type	pool-wide	9,857,272
born_effective_charge_max__pbesol	pool-wide	9,682,233
bulk_modulus_pressure_derivative__gga	pool-wide	9,660,225
bulk_modulus_eos__gga	pool-wide	9,660,224
spillage__gga-vdw	pool-wide	9,630,733
shear_modulus_vrh__gga-vdw	pool-wide	9,612,110
poisson_ratio__OptB88vdW_ElaStic	pool-wide	9,609,984
bulk_modulus_vrh__gga-vdw	pool-wide	9,609,950
nmr_efg_max__gga-vdw	pool-wide	9,404,242
electron_phonon_coupling__other	pool-wide	7,397,485
phonon_log_average_frequency__other	pool-wide	7,397,484
magnetic_polarization__gga	magnetic	6,645,000
magnetic_anisotropy_constant__gga	magnetic	6,114,631
heat_of_formation__gllbsc	pool-wide	4,614,066
energy_density_gravimetric__gga	ion-conducting	4,107,817
average_voltage__gga	ion-conducting	4,107,815
energy_density_volumetric__gga	ion-conducting	4,107,814
electrode_volume_change__gga	ion-conducting	4,107,809
capacity_gravimetric__gga	ion-conducting	4,107,807
capacity_volumetric__gga	ion-conducting	4,107,807
electrode_stability_discharged__gga	ion-conducting	4,107,805
electrode_stability_charged__gga	ion-conducting	4,107,804
max_voltage_step__gga	ion-conducting	4,107,802
num_voltage_steps__gga	ion-conducting	4,107,799
refractive_index__gga	gapped	2,717,870
shg_coefficient__lda	gapped	2,662,830
birefringence__lda	gapped	2,662,829
dielectric_constant_electronic__gga	gapped	2,590,051
dielectric_constant_total__gga	gapped	2,590,049
dielectric_constant_ionic__gga	gapped	2,590,048
gllbsc_derivative_discontinuity__gllbsc	gapped	2,504,915
effective_mass_hole__transport-postproc	gapped	2,453,347
effective_mass_electron__transport-postproc	gapped	2,453,338
slme__gga-vdw	gapped	2,452,087
dielectric_constant_electronic__gga-vdw	gapped	2,449,262
dielectric_constant_electronic__mbj	gapped	2,411,749
piezoelectric_modulus__dfpt-phonon	gapped	2,357,388
h2_uptake__GCMC_130K__100bar_Michels-Degraaff-Tenseldam_with_Darkrim-	porous	603,158
h2_uptake__GCMC_160K__5bar_Michels-Degraaff-Tenseldam_with_Darkrim-	porous	603,158
h2_uptake__GCMC_200K__100bar_Michels-Degraaff-Tenseldam_with_Darkrim-	porous	603,158
h2_uptake__GCMC_243K__100bar_Michels-Degraaff-Tenseldam_with_Darkrim-	porous	603,158
h2_uptake__GCMC_77K__6bar_Michels-Degraaff-Tenseldam_with_Darkrim-	porous	603,158
kr_uptake__GCMC_298K__1bar_in_Xe_Kr_y_0.8_Talu_et_al.__Colloids_Surf_A_2001_187-1	porous	603,158
xe_uptake__GCMC_298K__1bar_in_Xe_Kr_y_0.2_Talu_et_al.__Colloids_Surf_A_2001_187-1	porous	603,158
n2_uptake__GCMC_77K__1bar_TraPPE	porous	602,003
ar_uptake__GCMC_87K__1bar_TraPPE	porous	601,931
n2_uptake__GCMC_77K__0.999bar_TraPPE	porous	601,463
migration_barrier__BVEL_3D_Li	ion-conducting	596,379
migration_barrier__BVSE_3D_Li	ion-conducting	596,379
migration_barrier__BVEL_1D_Li	ion-conducting	596,378
migration_barrier__BVEL_2D_Li	ion-conducting	596,378
migration_barrier__BVSE_1D_Li	ion-conducting	596,378
migration_barrier__BVSE_2D_Li	ion-conducting	596,378
framework_bond_dissociation_energy__other	framework	583,833
migration_barrier__BVEL_3D_Na	ion-conducting	470,979
migration_barrier__BVSE_3D_Na	ion-conducting	470,977
migration_barrier__BVEL_1D_Na	ion-conducting	470,975
migration_barrier__BVEL_2D_Na	ion-conducting	470,975
migration_barrier__BVSE_1D_Na	ion-conducting	470,975
migration_barrier__BVSE_2D_Na	ion-conducting	470,975
d_band_center__gga	surface-derived	420,379
interlayer_binding_energy__gga-vdw	layered	145,578
exfoliation_energy__gga	layered	143,457
work_function__gga	surface-derived	117,981

Structure columns (data/)

• material_id: MateriaViva id; joins to the full MateriaViva index
• formula, chemical_system, elements: composition
• dataset: experimental or candidate (computed or hypothetical)
• material_family: e.g. mof, zeolite, 2d, where known
• n_elements, n_sites: element count; sites as indexed. For some sources (e.g. the Deem hypothetical zeolites) n_sites and formula describe the primitive cell while cif holds a larger conventional cell
• spacegroup_number, spacegroup_symbol, crystal_system: symmetry
• lattice_a … lattice_gamma, volume, density: cell (Å, degrees, ų, g/cm³)
• licence, licence_from: per-row licence, see above
• open_sources: open databases holding the structure
• open_source_ids: database:native_id for each, for attribution and lookup
• other_sources: non-open databases that also hold it (provenance only)
• origin_source, origin_open: database that supplied the stored CIF; whether it is open
• cif: structure as CIF text

Source databases

Structures per open database (a structure held by several databases is counted for each).

Database	Licence	Structures	Link
Alexandria Materials Database (alexandria)	CC-BY-4.0	5,895,932	https://alexandria.icams.rub.de/about.html
LeMat-Bulk (Entalpic; MP + OQMD + Alexandria) (lemat-bulk)	CC-BY-4.0	4,273,800	https://huggingface.co/datasets/LeMaterial/LeMat-Bulk
NOMAD Repository and Archive (nomad)	CC-BY-4.0	3,835,327	https://nomad-lab.eu/nomad-lab/terms.html
Open Quantum Materials Database (oqmd)	CC-BY-4.0	1,285,892	https://oqmd.org/download/
Matbench Discovery / WBM (matbench-discovery)	CC-BY-4.0	355,228	https://figshare.com/articles/dataset/Matbench_Discovery_v1_0_0/22715158
Hypothetical MOFs for wet flue-gas carbon capture (mof-carbon-capture)	CC-BY-4.0	287,610	https://archive.materialscloud.org/record/2018.0016/v3
Crystallography Open Database (cod)	CC0-1.0	265,903	https://www.crystallography.net/cod/
Carolina Materials Database (carolina)	CC-BY-4.0	210,000	http://www.carolinamatdb.org/terms/
NIST JARVIS-QETB tight-binding dataset (jarvis-qetb)	CC-BY-4.0	191,606	https://doi.org/10.6084/m9.figshare.15127788
Materials Project (materials-project)	CC-BY-4.0	168,989	https://legacy.materialsproject.org/terms
CAMD 2022 coarse-grained discovery set (Ye, Lei, Aykol, Montoya), via ODBX (camd)	CC-BY-4.0	136,205	https://doi.org/10.6084/m9.figshare.19601956.v1
Deem PCOD hypothetical zeolites v2.1 (deem-zeolites)	CC-BY-4.0	136,008	https://zenodo.org/records/8035241
Hypothetical MOF database (JARVIS figshare re-upload) (hmof)	CC-BY-4.0	127,498	https://figshare.com/articles/dataset/15127758
CSLLM non-synthesizable screening set (csllm-negatives)	CC-BY-4.0	94,797	https://doi.org/10.6084/m9.figshare.29086931
NIST JARVIS-DFT 3D (jarvis-dft)	CC-BY-4.0	58,423	https://doi.org/10.6084/m9.figshare.6815699
DTU Computational Materials Repository (cmr-static)	CC-BY-SA-4.0	48,080	https://cmr.fysik.dtu.dk/
FAIR-MOFs (fair-mofs)	CC-BY-4.0	33,030	https://zenodo.org/records/13254307
Materials Cloud MC3D (mc3d)	CC-BY-4.0	28,969	https://archive.materialscloud.org/records/szjaf-cfv74
Materials Cloud Archive static datasets (zt-z4, 1z-pd, ed-g2, m0-zg) (materials-cloud-archive-static)	CC-BY-4.0	22,704	https://api.datacite.org/dois/10.24435/materialscloud:m0-zg
Quantum MOF Database (qmof)	CC-BY-4.0	18,555	https://github.com/Andrew-S-Rosen/QMOF
Predicted Crystallography Open Database (pcod)	public-domain	12,418	https://www.crystallography.net/pcod/
SNUMAT hybrid-functional database (snumat)	CC-BY-4.0	11,478	https://figshare.com/articles/dataset/21713885
NIMS MDR phonon database (phonondb) (phonondb)	CC-BY-4.0	7,449	https://mdr.nims.go.jp/collections/d7aab932-8512-4b9a-b93d-b61f6e5e7019?locale=en
2DMatPedia (2dmatpedia)	CC-BY-4.0	6,491	https://doi.org/10.6084/m9.figshare.7699910.v3
Phonix anharmonic phonon database (phonix)	CC-BY-4.0	5,031	https://phonix-db.org/
Wren coordinate-free coarse-graining set (Goodall et al.), via ODBX (wren)	MIT	4,694	https://doi.org/10.5281/zenodo.6345276
Computational 2D Materials Database (c2db)	CC-BY-SA-4.0	3,493	https://2dhub.org/
NIST JARVIS specialized structure datasets (jarvis-specialized-structures)	CC-BY-4.0	3,443	https://doi.org/10.6084/m9.figshare.6815705
Materials Cloud MC2D (mc2d)	CC-BY-4.0	3,164	https://archive.materialscloud.org/records/17gf6-84915
SuperBand (superband)	CC-BY-4.0	3,147	https://github.com/ljcj007/SuperBand/blob/main/LICENSE.md
Theoretical Crystallography Open Database (tcod)	CC0-1.0	2,803	https://www.crystallography.net/tcod/
NovoMag magnetic materials database (novomag)	CC-BY-4.0	2,478	https://zenodo.org/records/17399362
CoRE MOF 2019 (public ASR/FSR) (core-mof)	CC-BY-4.0	2,361	https://zenodo.org/records/3677685
2DHub van der Waals Bilayer Database (bidb)	CC-BY-SA-4.0	1,023	https://2dhub.org/
CURATED-COFs (curated-cof)	MIT	757	https://github.com/danieleongari/CURATED-COFs/blob/master/LICENSE
AFLOW Encyclopedia of Crystallographic Prototypes (aflow-prototypes)	Apache-2.0	629	https://github.com/aflow-org/aflow_prototype_encyclopedia
HEX high-pressure elemental crystal structures (hex-high-pressure)	CC0-1.0	241	https://doi.org/10.6084/m9.figshare.25403968.v1
Open-framework aluminophosphate database (open-framework-aluminophosphate)	CC-BY-4.0	186	https://figshare.com/articles/dataset/Database_of_Open-Framework_Aluminophosphate_Structures/7822574

Their structures are excluded, unless an open database holds them too, because their terms do not permit redistribution, permit it only non-commercially, or state no licence at all: GNoME (CC-BY-NC-4.0), ELEMENTA and ELEMENTA Spin (CC-BY-NC-4.0), Inorganic Crystal Structure Database (proprietary), RRUFF (proprietary), IZA Database of Zeolite Structures (proprietary), AFLOW (unstated), Open Databases Integration for Materials Design (unstated), Materiae (unstated), American Mineralogist Crystal Structure Database (unstated), Samara Carbon Allotrope Database (unstated), OpenMX AB2 2D structure map (unstated), MOFX-DB (unstated), EC-MOF Phase-I (unstated), Organic Materials Database (unstated), Hard-coating Alloys Database (unstated).

Caveats

• Licences were read from each provider's pages on 2026-10-19 (licences.json has the evidence URL and quote for each). They describe the providers' published terms, not legal advice.
• NOMAD's terms fix CC BY 4.0 for all published uploads, but the export used here did not record the licence per entry.
• Several open databases publish structures derived from ICSD or the CSD under their own licence (relaxed geometries in MP, OQMD, MC3D, SNUMAT; curated CSD entries in FAIR-MOFs). licences.json notes each case.