Datasets:

foundry-ml
/

foundry_mp_band_gaps_v1-1

reference stringclasses 1 value	icsd_id listlengths 0 131	structure dict	composition stringlengths 1 22	comments stringclasses 1 value	bandgap type stringclasses 1 value	comp method stringclasses 1 value	space group stringclasses 221 values	bandgap value (eV) float64 0 17.9
Materials Project	[ 42745 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 7.9354013159, "alpha": 90, "b": 7.9354013159, "beta": 90, "c": 7.409719, "gamma": 106.9209472848, "matrix": [ [ 4.724557, -6.375669, 0 ], [ ...	KOsN(Cl2O)2	MP metalic material	I	PBE	Cmc2_1	0.001
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 8.5071573167, "alpha": 83.7174405512, "b": 8.5071573167, "beta": 83.7174405512, "c": 5.569552463, "gamma": 141.7867448547, "matrix": [ [ 8.038507, 2.784624, ...	Mn9CdO10	MP metalic material	I	PBE	C2/m	0.001
Materials Project	[ 15023, 14168 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.016914, "alpha": 90, "b": 7.677819, "beta": 90, "c": 12.882924, "gamma": 90, "matrix": [ [ 6.016914, 0, 0 ], [ 0, 7.677819, ...	CuTeO3	MP metalic material	I	PBE	Pnma	0.001
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.239809, "alpha": 107.8117059859, "b": 9.016227101, "beta": 90.7599972064, "c": 11.1168789167, "gamma": 90.8109554549, "matrix": [ [ 5.239809, 0, 0 ],...	Li8MnFe7(BO3)8	MP metalic material	I	PBE	P1	0.001
Materials Project	[ 245254 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.0565418437, "alpha": 88.4312058699, "b": 6.0565418437, "beta": 88.4312058699, "c": 15.0694578496, "gamma": 119.4250823776, "matrix": [ [ 5.22986, 3.054548, ...	Ba3SrIr2O9	MP metalic material	I	PBE	C2/c	0.001
Materials Project	[ 424433 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 7.393973, "alpha": 108.3220388756, "b": 9.1523889637, "beta": 97.2368600664, "c": 9.2394099476, "gamma": 105.5348593546, "matrix": [ [ 7.393973, 0, 0 ]...	Tb6CoBr10	MP metalic material	I	PBE	P-1	0.0011
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 9.2218763221, "alpha": 110.2481044536, "b": 9.2218763221, "beta": 110.1384982123, "c": 9.2218763221, "gamma": 108.0365343762, "matrix": [ [ -5.273083, 5.280317, ...	CdPbO3	MP metalic material	I	PBE	Ibca	0.0011
Materials Project	[ 27186, 27148 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.6901256623, "alpha": 70.0330711723, "b": 5.6901256623, "beta": 70.0330711723, "c": 5.6901261504, "gamma": 70.0330698704, "matrix": [ [ 4.660136, -3.265067, ...	K2PtO6	MP metalic material	I	PBE	R-3	0.0012
Materials Project	[ 194844, 419308, 42828 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 8.582233, "alpha": 90, "b": 8.582233, "beta": 90, "c": 11.963610000000001, "gamma": 90, "matrix": [ [ 8.582233, 0, 0 ], [ 0, 8.58...	Ba3Si4	MP metalic material	I	PBE	P4_2/mnm	0.0012
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 10.7467268153, "alpha": 90, "b": 10.7467268153, "beta": 90, "c": 10.686076, "gamma": 91.3018697347, "matrix": [ [ 7.512262, -7.684924, 0 ], [ ...	B3H52C16(NO)12	MP metalic material	I	PBE	Cmm2	0.0013
Materials Project	[ 409809 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 7.410215, "alpha": 108.9804792649, "b": 9.1643339634, "beta": 97.3855478622, "c": 9.257130027, "gamma": 106.1060642355, "matrix": [ [ 7.410215, 0, 0 ],...	Gd6CoBr10	MP metalic material	I	PBE	P-1	0.0013
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.0548160851, "alpha": 87.9779095151, "b": 6.0548160851, "beta": 87.9779095151, "c": 11.9502498559, "gamma": 124.542515882, "matrix": [ [ 5.359483, 2.817222, ...	Ca2MoN3	MP metalic material	I	PBE	C2/c	0.0014
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.5654944895, "alpha": 88.4552363829, "b": 5.5654944895, "beta": 88.4552363829, "c": 4.6860868587, "gamma": 65.2396258632, "matrix": [ [ 3.000147, 4.687627, ...	V2O3F	MP metalic material	I	PBE	C2/m	0.0014
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.930101, "alpha": 61.1303001661, "b": 8.028191, "beta": 90, "c": 13.710909012, "gamma": 90, "matrix": [ [ 6.930101, 0, 0 ], [ 0, ...	Zn(N3O8)2	MP metalic material	I	PBE	P2_1/c	0.0014
Materials Project	[ 411463, 173375, 28328 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 7.4024296278, "alpha": 90, "b": 7.4024296278, "beta": 90, "c": 8.834711, "gamma": 119.9999966738, "matrix": [ [ 3.701215, -6.410692, 0 ], [ ...	BI3	MP metalic material	I	PBE	P6_3/m	0.0014
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.6840353799, "alpha": 146.1322598045, "b": 6.6840353799, "beta": 131.940899557, "c": 6.6840353799, "gamma": 60.0866387353, "matrix": [ [ -1.946844, 2.721791, ...	Cu2SnS3	MP metalic material	I	PBE	Imm2	0.0014
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 9.8457150734, "alpha": 85.6829197028, "b": 9.8457150734, "beta": 85.6829197028, "c": 9.8748414047, "gamma": 85.6855836559, "matrix": [ [ 6.694979, 7.219097, ...	Li3Ti2(PO4)3	MP metalic material	I	PBE	C2	0.0014
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 8.0658146329, "alpha": 85.9500879504, "b": 8.0658146329, "beta": 85.9500879504, "c": 18.986921472, "gamma": 120.0161305586, "matrix": [ [ 6.985768, 4.031924, ...	Ga2(Hg4Te5)3	MP metalic material	I	PBE	Cm	0.0015
Materials Project	[ 60059, 20658, 166103, 34448, 20657 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.970866, "alpha": 77.6120910987, "b": 6.0571710023, "beta": 82.3612166716, "c": 10.8374268198, "gamma": 72.9827824051, "matrix": [ [ 5.970866, 0, 0 ],...	CuH10SO9	MP metalic material	I	PBE	P-1	0.0015
Materials Project	[ 609923, 107918, 609930, 23245 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 9.16923, "alpha": 90, "b": 9.16923, "beta": 90, "c": 12.90798, "gamma": 90, "matrix": [ [ 9.16923, 0, 0 ], [ 0, 9.16923, ...	Cd3As2	MP metalic material	I	PBE	P4_2/nmc	0.0015
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 7.2359367289, "alpha": 77.137011079, "b": 6.0735295036, "beta": 54.9142678904, "c": 5.5113188796, "gamma": 47.9487210306, "matrix": [ [ 0, 4.787779, 5.425491...	CuPO4	MP metalic material	I	PBE	Fdd2	0.0016
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 7.420633, "alpha": 89.981724869, "b": 6.515768, "beta": 90, "c": 7.4052893767, "gamma": 90, "matrix": [ [ 7.420633, 0, 0 ], [ 0, ...	LiTi2Ni(PO5)2	MP metalic material	I	PBE	P2_1/c	0.0016
Materials Project	[ 416176 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 7.4705756113, "alpha": 122.3431779447, "b": 7.4705756113, "beta": 105.6588082314, "c": 7.4705756113, "gamma": 101.2507142891, "matrix": [ [ -3.602223, 4.513649, ...	RbPS3	MP metalic material	I	PBE	Immm	0.0016
Materials Project	[ 47117 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 8.077134, "alpha": 68.5408249384, "b": 5.623929, "beta": 90, "c": 6.3096065498, "gamma": 90, "matrix": [ [ 8.077134, 0, 0 ], [ 0, ...	BaMnOF5	MP metalic material	I	PBE	P2_1/m	0.0017
Materials Project	[ 61336 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.461046, "alpha": 90, "b": 6.875774, "beta": 90, "c": 16.779957, "gamma": 90, "matrix": [ [ 4.461046, 0, 0 ], [ 0, 6.875774, ...	Ca3(InAs2)2	MP metalic material	I	PBE	Pnnm	0.0017
Materials Project	[ 188528 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 3.7836336338, "alpha": 60, "b": 3.7836336338, "beta": 60, "c": 3.7836336338, "gamma": 60, "matrix": [ [ 0, 2.675433, 2.675433 ], [ 2.6754...	NaCuO	MP metalic material	I	PBE	F-43m	0.0017
Materials Project	[ 26420, 26421 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 4.322928, "alpha": 90, "b": 10.240036, "beta": 90, "c": 16.431021, "gamma": 90, "matrix": [ [ 4.322928, 0, 0 ], [ 0, 10.240036, ...	MnTlI3	MP metalic material	I	PBE	Pnma	0.0018
Materials Project	[ 185597 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.374742, "alpha": 90, "b": 6.688309, "beta": 90, "c": 7.727605, "gamma": 90, "matrix": [ [ 6.374742, 0, 0 ], [ 0, 6.688309, ...	ZnCu2SnS4	MP metalic material	I	PBE	Pmn2_1	0.0018
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.795738126, "alpha": 77.3153911164, "b": 6.795738126, "beta": 77.3153911164, "c": 6.1227246895, "gamma": 26.1517181074, "matrix": [ [ 1.537474, 6.619534, 0 ...	Li3Fe2SnO6	MP metalic material	I	PBE	C2/m	0.0018
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 8.2251589593, "alpha": 62.2709684515, "b": 8.2251589593, "beta": 62.2709684515, "c": 9.4975003833, "gamma": 66.196367275, "matrix": [ [ 4.491557, 6.890512, 0...	Mn2P3O10	MP metalic material	I	PBE	C2/c	0.0019
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.797472, "alpha": 89.0582830767, "b": 4.823708, "beta": 90, "c": 9.9109716651, "gamma": 90, "matrix": [ [ 5.797472, 0, 0 ], [ 0, ...	VNi3(PO4)4	MP metalic material	I	PBE	Pm	0.0019
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 17.484314, "alpha": 85.8743976067, "b": 15.293535, "beta": 90, "c": 17.3295745199, "gamma": 90, "matrix": [ [ 17.484314, 0, 0 ], [ 0, ...	P4PtBrO10	MP metalic material	I	PBE	P2_1/c	0.0019
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.1949495313, "alpha": 90, "b": 6.1949495313, "beta": 90, "c": 12.130428, "gamma": 131.0856614922, "matrix": [ [ 2.5647889999999998, -5.639083, 0 ], ...	Ca2SnN2	MP metalic material	I	PBE	Cmce	0.002
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 8.9346648453, "alpha": 95.9438754335, "b": 8.9346648453, "beta": 95.9438754335, "c": 8.9346648453, "gamma": 142.4565591648, "matrix": [ [ -5.981709, 5.981709, ...	KRbO	MP metalic material	I	PBE	I4/mmm	0.002
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.9513303764, "alpha": 65.8475727041, "b": 6.9513303764, "beta": 65.8475727041, "c": 5.69257522, "gamma": 33.5683942257, "matrix": [ [ 2.00732, 6.655198, 0 ...	ZnGaCuSe3	MP metalic material	I	PBE	Cm	0.002
Materials Project	[ 80573, 72167, 63009 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.648263, "alpha": 90, "b": 7.070631, "beta": 90, "c": 12.131526, "gamma": 90, "matrix": [ [ 5.648263, 0, 0 ], [ 0, 7.070631, ...	BaYb2CuO5	MP metalic material	I	PBE	Pnma	0.0021
Materials Project	[]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 5.1786591466, "alpha": 60, "b": 5.1786591466, "beta": 60, "c": 5.1786591466, "gamma": 60, "matrix": [ [ 0, 3.661865, 3.661865 ], [ 3.6618...	Yb2HgGe	MP metalic material	I	PBE	Fm-3m	0.0021
Materials Project	[ 621273, 418634 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 11.5543665279, "alpha": 114.7806218343, "b": 11.5543665279, "beta": 114.7806218343, "c": 11.5543657864, "gamma": 114.7806232213, "matrix": [ [ 6.226801, -9.732951, ...	Ce4(GeS4)3	MP metalic material	I	PBE	R3c	0.0021
Materials Project	[ 195764 ]	{ "@class": "Structure", "@module": "pymatgen.core.structure", "charge": null, "lattice": { "a": 6.8753332754, "alpha": 64.7841541942, "b": 6.8753332754, "beta": 64.7841541942, "c": 9.3692775389, "gamma": 33.825233361, "matrix": [ [ 2.000123, 6.577972, 0...	Sr2UCu2S5	MP metalic material	I	PBE	C2/m	0.0021

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Graph Network Based Deep Learning of Band Gaps - Materials Project PBE Band Gaps

Dataset Information

Source: Foundry-ML
DOI: 10.18126/vjwr-5bs9
Year: 2021
Authors: Li, Xiang-Guo, Blaiszik, Ben, Schwarting, Marcus, Jacobs, Ryan, Scourtas, Aristana, Schmidt, KJ, Voyles, Paul, Morgan, Dane
Data Type: tabular

Fields

Field	Role	Description	Units
reference	input	source publication of the band gap value
icsd_id	input	corresponding id in ICSD of this compound
structure	input	the structure of this compound
composition	input	reduced composition of this compound
comments	input	Additional information about this bandgap measurem
bandgap type	input	the type of the band gap, e.g., direct or indirect
comp method	input	functional used to calculate the band gap
space group	input	the space group of this compound
bandgap value (eV)	target	value of the band gap	eV

Splits

train: train

Usage

With Foundry-ML (recommended for materials science workflows)

from foundry import Foundry

f = Foundry()
dataset = f.get_dataset("10.18126/vjwr-5bs9")
X, y = dataset.get_as_dict()['train']

With HuggingFace Datasets

from datasets import load_dataset

dataset = load_dataset("foundry_mp_band_gaps_v1.1")

Citation

@misc{https://doi.org/10.18126/vjwr-5bs9
doi = {10.18126/vjwr-5bs9}
url = {https://doi.org/10.18126/vjwr-5bs9}
author = {Li, Xiang-Guo and Blaiszik, Ben and Schwarting, Marcus and Jacobs, Ryan and Scourtas, Aristana and Schmidt, KJ and Voyles, Paul and Morgan, Dane}
title = {Graph Network Based Deep Learning of Band Gaps - Materials Project PBE Band Gaps}
keywords = {machine learning, foundry, band gap, neural network}
publisher = {Materials Data Facility}
year = {root=2021}}

License

CC-BY 4.0

This dataset was exported from Foundry-ML, a platform for materials science datasets.

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