Name: Matbench perovskites
License: MIT

Dataset

Matbench_perovskites

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Name	Matbench_perovskites
Extended ID	Matbench_perovskites__Dunn-Wang-Ganose-Dopp-Jain__DS_sinisy47w8ff_0
Description	The Matbench_perovskites dataset is a Matbench v0.1 test dataset for predicting formation energy from crystal structure. Adapted from an original dataset generated by Castelli et al. Refer to the Automatminer/Matbench publication for more details. This dataset contains the energy of formation of the entire 5-atom perovskite cell in eV as calculated by RPBE GGA-DFT. Note the reference state for oxygen was computed from oxygen's chemical potential in water vapor, not as oxygen molecules, to reflect the application for which these perovskites were studied. Matbench is an automated leaderboard for benchmarking state of the art ML algorithms predicting a diverse range of solid materials' properties. It is hosted and maintained by the Materials Project.
Authors	Alexander Dunn Qi Wang Alex Ganose Daniel Dopp Anubhav Jain
DOI	10.60732/c2d25b5f https://commons.datacite.org/doi.org/10.60732/c2d25b5f https://doi.datacite.org/dois/10.60732%2Fc2d25b5f https://doi.org/10.60732/c2d25b5f Cite as: Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. "Matbench perovskites." ColabFit, 2024. https://doi.org/10.60732/c2d25b5f. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress formation_energy
Elements	Ag (0.77%) Al (0.77%) As (0.77%) Au (0.77%) B (0.77%) Ba (0.77%) Be (0.77%) Bi (0.77%) Ca (0.77%) Cd (0.77%) Co (0.77%) Cr (0.77%) Cs (0.77%) Cu (0.77%) F (5.71%) Fe (0.77%) Ga (0.77%) Ge (0.77%) Hf (0.77%) Hg (0.77%) In (0.77%) Ir (0.77%) K (0.77%) La (0.77%) Li (0.77%) Mg (0.77%) Mn (0.77%) Mo (0.77%) N (20.0%) Na (0.77%) Nb (0.77%) Ni (0.77%) O (31.43%) Os (0.77%) Pb (0.77%) Pd (0.77%) Pt (0.77%) Rb (0.77%) Re (0.77%) Rh (0.77%) Ru (0.77%) S (2.86%) Sb (0.77%) Sc (0.77%) Si (0.77%) Sn (0.77%) Sr (0.77%) Ta (0.77%) Te (0.77%) Ti (0.77%) Tl (0.77%) V (0.77%) W (0.77%) Y (0.77%) Zn (0.77%) Zr (0.77%)
Number of Configurations	18,928
Number of Atoms	94,640
Links	https://matbench.materialsproject.org/ https://doi.org/10.1039/C2EE22341D
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1372134198643157800424713 PO_1379330455092684115539734 PO_1398497456971595830876561 PO_1399597519185833562255777 PO_1405994623994344261731876 PO_1437071942658136904312818 PO_1442087899950592623091160 PO_1443086981392768433595985 PO_1459713910151410852527308 PO_1463779256416316248320999 PO_1497174580833438743574709 PO_1506595058412175100821950 PO_1511268360249690353143991 PO_1517196133534332862340518 PO_1517523249888630589475395 PO_1518145420772837155454232 PO_1521937095242328502630155 PO_1532789283925848546324563 PO_1576116137250305532413911 PO_1577537308019895694550296 PO_1597588125355974762104867 PO_1598280073460967320837702 PO_1622574081379365541144392 PO_1623556079817042502077029 PO_1665189102407637679984959 PO_1702414643136063056632562 PO_1707505031111655958427575 PO_1714584063312134285554730 PO_1716949975311135398299367 PO_1717925504646910577770716 PO_1724074478583469048816928 PO_1729937834808338289694933 PO_1733696841992197255068275 PO_1735802608974548902825825 PO_1736955873166987166080688 PO_1766932658421824860159566 PO_1767063598149448778716123 PO_1807284339155462705002414 PO_1821365732485166974831405 PO_1830466613525705837285209 PO_1865798111914799112552366 PO_1878976331729063005943298 PO_1880958621272060955256440 PO_1882612773734289143229494 PO_1885362921543443811338898 PO_1895580082483204752507212 PO_1905931580934842714300474 PO_1912554581445071904114775 PO_1916178883994154187636419 PO_1919802357332708323590527 PO_1944780003548958123672578 PO_1954751802908447996037624 PO_1963042314623285703178577 PO_1968725183307384062639451 PO_1971553935014504144272084 PO_1977343193450943693453498
ColabFit ID	DS_sinisy47w8ff_0
Files	colabfitspec.json

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