Datasets:

youssefsassi
/

grandpa-pbe-hull-structures-20261001

id large_string	immutable_id large_string	source large_string	functional large_string	dataset_subset large_string	calc_type large_string	elements list	nsites int32	source_nsites int32	lattice_vectors list	cartesian_site_positions list	species_at_sites list	reduced_formula large_string	elset large_string	energy_raw float64	energy_corrected float64	energy_epa float64	hull_epa float64	is_on_hull bool	forces list	USPEX_fingerprint list	bawl_fingerprint large_string	band_gap float64	source_flags dict	flags_yb bool	flags_cs bool	flags_v bool	ref_uncorrected_energy float64	ref_correction float64	ref_energy float64	ref_energy_above_hull float64	lineage_notes large_string
alexandria-agm005415715-pbe	agm005415715	alexandria	pbe	compatible_pbe	null	[ "Sb", "Sr" ]	5	5	[ [ -3.56534985, 3.56534985, 3.56534985 ], [ 3.56534985, -3.56534985, 3.56534985 ], [ 3.56534985, 3.56534985, -3.56534985 ] ]	[ [ 0, 0, 0 ], [ -1.782674925, 1.782674925, 1.782674925 ], [ 1.782674925, 1.782674925, 1.782674925 ], [ 1.782674925, -1.782674925, 1.782674925 ], [ 1.782674925, 1.782674925, -1.782674925 ] ]	[ "Sr", "Sb", "Sb", "Sb", "Sb" ]	Sb4Sr	Sb-Sr	-17.323021	null	-3.464604	0.654408	false	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.004272766411304474, -0.0042727664113...	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_csv_join
alexandria-agm004270706-pbe	agm004270706	alexandria	pbe	compatible_pbe	null	[ "Ir", "Os", "Y" ]	4	4	[ [ 2.96775454, 0, 0 ], [ 0, 4.70626471, 0 ], [ 0, 0, 4.81417018 ] ]	[ [ 0, 2.353132355, 2.40708509 ], [ 0, 0, 0 ], [ 1.48387727, 2.353132355, 0 ], [ 1.48387727, 0, 2.40708509 ] ]	[ "Ir", "Os", "Os", "Y" ]	IrOs2Y	Ir-Os-Y	-36.673356	null	-9.168339	0.690624	false	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_csv_join
alexandria-agm003834826-pbe	agm003834826	alexandria	pbe	compatible_pbe	null	[ "K", "Mn", "W" ]	4	4	[ [ 2.76322812, 0, 0 ], [ 0, 5.56718885, 0 ], [ 0, 0, 4.91738386 ] ]	[ [ 0, 2.783594425, 2.45869193 ], [ 0, 0, 0 ], [ 1.38161406, 2.783594425, 0 ], [ 1.38161406, 0, 2.45869193 ] ]	[ "K", "Mn", "Mn", "W" ]	KMn2W	K-Mn-W	-25.925063	null	-6.481266	1.681106	false	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_csv_join
alexandria-agm002089781-pbe	agm002089781	alexandria	pbe	compatible_pbe	null	[ "K", "Nb", "Ni" ]	3	3	[ [ 2.84922247, 0, 0.00345597 ], [ 0, 4.14453833, 0 ], [ -0.02950245, 0, 6.28763307 ] ]	[ [ 2.126449450273444, 0, 4.45150124488637 ], [ 2.163485792250342, 2.072269165, 1.30776449420454 ], [ 0.739218509225114, 0, 1.3048055493331905 ] ]	[ "K", "Nb", "Ni" ]	KNbNi	K-Nb-Ni	-14.905885	null	-4.968628	0.840462	false	[ [ -0.00036298, 0, -0.00110785 ], [ 0.00119435, 0, -0.00083821 ], [ -0.00083137, 0, 0.00194606 ] ]	[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_csv_join
alexandria-agm002982213-pbe	agm002982213	alexandria	pbe	compatible_pbe	null	[ "H", "Mg", "Tl" ]	10	10	[ [ 6.10052839, 0, 0 ], [ 0, 6.10052839, 0 ], [ 0, 0, 5.1801241 ] ]	[ [ 1.4380029479124903, 4.48826714291249, 0 ], [ 4.48826714291249, 4.662525442087509, 0 ], [ 4.662525442087509, 1.6122612470875097, 0 ], [ 1.6122612470875097, 1.4380029479124903, 0 ], [ 1.145978218538394, 4.196242413538394, 2.59006205 ], ...	[ "H", "H", "H", "H", "Tl", "Tl", "Tl", "Tl", "Mg", "Mg" ]	H2MgTl2	H-Mg-Tl	-24.008686	null	-2.472469	0.327832	false	[ [ -0.00101295, -0.00101295, 0 ], [ -0.00101295, 0.00101295, 0 ], [ 0.00101295, 0.00101295, 0 ], [ 0.00101295, -0.00101295, 0 ], [ -0.03453907, -0.03453907, 0 ], [ -0.03453907, 0.03453907, 0 ], [ 0.03453907, 0.034...	[ -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0018940623849630356, -0.0...	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_csv_join
alexandria-agm002680165-pbe	agm002680165	alexandria	pbe	compatible_pbe	null	[ "H", "Mn", "Zn" ]	4	4	[ [ 0, 2.55583569, 2.55583569 ], [ 2.55583569, 0, 2.55583569 ], [ 2.55583569, 2.55583569, 0 ] ]	[ [ 1.277917845, 1.277917845, 1.277917845 ], [ 3.8337535349999996, 3.8337535349999996, 3.8337535349999996 ], [ 2.55583569, 2.55583569, 2.55583569 ], [ 0, 0, 0 ] ]	[ "H", "H", "Zn", "Mn" ]	H2MnZn	H-Mn-Zn	-15.047332	null	-3.851333	0.547981	false	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.012226315215229988, -0.0122263152152...	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_csv_join
alexandria-agm001819839-pbe	agm001819839	alexandria	pbe	compatible_pbe	null	[ "H", "Mo", "Pd" ]	80	80	[ [ 9.51309262, 0, 0 ], [ -3.17103087, 8.96902973, 0 ], [ -3.17103087, -4.48451486, 7.76740759 ] ]	[ [ 5.549304029999999, 2.80282179125, 0.97092594875 ], [ 5.54930403125, 6.1662079400000005, 0.97092594875 ], [ -0.7927577137500003, 3.92395051, 4.85462974375 ], [ 0.7927577200000001, -0.5605643562499999, 2.91277784625 ], [ 7.134819466250001, 1.25...	[ "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "H", "H", "H", "H", "H", "H", "H", "H", "H",...	H12Mo3Pd5	H-Mo-Pd	-384.004072	null	-4.907451	0.155217	false	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0009015041869133711, -0.0...	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_csv_join
alexandria-agm003233784-pbe	agm003233784	alexandria	pbe	compatible_pbe	null	[ "B", "Cu", "Na", "O", "P" ]	26	26	[ [ 7.53790179, 0, 0 ], [ 0, 5.01043349, 0.060416 ], [ 0, 0.27588823, 8.66872464 ] ]	[[5.6534263425,1.354362219669576,7.950555205099688],[7.453768629856184,3.894962433434177,6.327320409(...TRUNCATED)	["Na","Na","Na","Na","Na","Na","Cu","Cu","B","B","P","P","O","O","O","O","O","O","O","O","O","O","O"(...TRUNCATED)	BCuNa3O7P	B-Cu-Na-O-P	-158.20775	null	-6.454837	0.04041	false	[[0.0,-0.00437447,-0.00165291],[-0.00197951,-0.00231341,-0.00126633],[0.00197951,-0.00231341,-0.0012(...TRUNCATED)	[-0.00016948998381849378,-0.00016948998381849378,-0.00016948998381849378,-0.00016948998381849378,-0.(...TRUNCATED)	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	"stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_c(...TRUNCATED)
alexandria-agm002835301-pbe	agm002835301	alexandria	pbe	compatible_pbe	null	[ "H", "Mo", "Si" ]	8	8	[ [ 4.38920179, 0, 0 ], [ 0, 4.38920179, 0 ], [ 2.19460089, 2.19460089, 3.88184795 ] ]	[[3.320872706585074,1.09730044625,0.9704619875],[1.0683290809149262,3.2919013412500004,0.9704619875](...TRUNCATED)	[ "H", "H", "H", "H", "Mo", "Mo", "Si", "Si" ]	H2MoSi	H-Mo-Si	-41.833067	null	-5.300883	0.730562	false	[[-0.00263101,0.0,0.0],[0.00263101,0.0,0.0],[0.0,0.00263101,0.0],[0.0,-0.00263101,0.0],[0.0,0.0,0.0](...TRUNCATED)	[-0.006189947947859764,-0.006189947947859764,-0.006189947947859764,-0.006189947947859764,-0.00618994(...TRUNCATED)	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	"stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_c(...TRUNCATED)
alexandria-agm005462847-pbe	agm005462847	alexandria	pbe	compatible_pbe	null	[ "Sb", "Ta" ]	6	6	[ [ 0, 4.30718877, 4.30718877 ], [ 4.30718877, 0, 4.30718877 ], [ 4.30718877, 4.30718877, 0 ] ]	[[0.0,0.0,0.0],[2.153594385,2.153594385,2.153594385],[5.388714652763032,5.388714652763032,5.38871465(...TRUNCATED)	[ "Ta", "Sb", "Sb", "Sb", "Sb", "Sb" ]	Sb5Ta	Sb-Ta	-27.240467	null	-4.540078	1.012599	false	[[0.0,0.0,0.0],[0.0,0.0,0.0],[0.00013816,0.00013816,0.00013816],[-0.00013816,-0.00013816,0.00013816](...TRUNCATED)	[-0.005109079647809267,-0.005109079647809267,-0.005109079647809267,-0.005109079647809267,-0.00510907(...TRUNCATED)	null	null	{ "ybcsv": false, "r2scan_noncompatible": false, "in_ref_csv": false, "in_alexmp20": false }	false	false	false	null	null	null	null	"stage1:lematbulk_raw_full; lineage_doc=present(LINEAGE.md mtime=2026-08-05T07:39:47Z); stage2:ref_c(...TRUNCATED)

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GrandPA PBE Full Reference Structures

This is the full reconstructed PBE reference set: 5,045,050 rows. It is not a hull-only export. The 125,650 hull vertices are marked by is_on_hull=True within the full set.

The full universe combines Alexandria PBE and Materials Project PBE entries. It excludes OQMD and contains 4,865,735 Alexandria rows and 179,315 MP rows. The hull energies were calculated across this same combined full universe, including subsystem competitors.

Files

data/part-*.parquet: full structure and energy rows, sharded for download and scanning.
manifest.json: counts, element rules, and lineage.
ENERGY_COMPARISON.md, mattergen_comparison_summary.json, mattergen_comparison_outliers.csv: ID-matched comparison against MatterGen Alex-MP ref.csv.

Main columns

id, immutable_id, source, functional, dataset_subset, calc_type.
elements, reduced_formula, elset, nsites (reconstruction cell), source_nsites (original geometry cell).
lattice_vectors, cartesian_site_positions, species_at_sites: raw structure arrays, preserved without symmetry-cell conversion.
energy_raw, energy_corrected: energies stored with the source record.
energy_epa: reconstructed per-atom PBE energy used by the hull pipeline; hull_epa: energy above that combined hull in eV/atom.
is_on_hull: boolean; true for 125,650 records.
forces, USPEX_fingerprint, bawl_fingerprint, band gap, source flags and energy-lineage fields when supplied by the raw source.

The coordinate arrays can be converted to CIFs. Symmetry refinement is deliberately left to the evaluation/export step, which can use a chosen symprec; the original cell and Cartesian positions remain available here.

Element filters and provenance

Alexandria accepts elements through Z=84 except He, Ne, Ar, Kr, Xe, Rn, Tc, and Pm. The MP subset additionally excludes V and Cs. The full union contains 77 elements; Po passes the Alexandria filter. The reconstruction retained 4,994,297 rows with a usable energy_epa.

The full 5,045,050-row reference was reconstructed by reconstruct_grandpa_5054k.py from PBE source records. It normalizes energies/cells as documented there and computes the full subsystem hull with scipy.spatial.ConvexHull. MP represents 179,315 hull-universe rows; Alexandria represents 4,865,735. This is not an MP-only or verified-MP-only reference.

This Hub repository is private. Check upstream Alexandria and Materials Project terms before changing visibility or redistributing these records.

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