Name: HME21 train
License: CC0-1.0

Dataset

HME21_train

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Name	HME21_train
Extended ID	HME21_train__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_jhfis7syauhm_0
Description	The training set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
Authors	So Takamoto Chikashi Shinagawa Daisuke Motoki Kosuke Nakago Wenwen Li Iori Kurata Taku Watanabe Yoshihiro Yayama Hiroki Iriguchi Yusuke Asano Tasuku Onodera Takafumi Ishii Takao Kudo Hideki Ono Ryohto Sawada Ryuichiro Ishitani Marc Ong Taiki Yamaguchi Toshiki Kataoka Akihide Hayashi Nontawat Charoenphakdee Takeshi Ibuka
DOI	10.60732/845cc1b5 https://commons.datacite.org/doi.org/10.60732/845cc1b5 https://doi.datacite.org/dois/10.60732%2F845cc1b5 https://doi.org/10.60732/845cc1b5 Cite as: Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. "HME21 train." ColabFit, 2023. https://doi.org/10.60732/845cc1b5. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ag (3.04%) Al (2.54%) Au (2.4%) Ba (2.44%) C (2.34%) Ca (2.62%) Cl (2.52%) Co (2.95%) Cr (2.65%) Cu (2.75%) F (2.26%) Fe (4.36%) H (2.28%) In (2.19%) Ir (2.49%) K (2.36%) Li (2.3%) Mg (2.59%) Mn (2.82%) Mo (2.95%) N (2.6%) Na (2.33%) Ni (2.82%) O (4.96%) P (2.52%) Pb (2.46%) Pd (2.85%) Pt (2.44%) Rh (2.94%) Ru (2.94%) S (2.26%) Sc (2.91%) Si (2.31%) Sn (2.36%) Ti (2.81%) V (2.88%) Zn (2.71%)
Number of Configurations	19,956
Number of Atoms	555,050
Links	https://doi.org/10.6084/m9.figshare.19658538.v2 https://doi.org/10.1038/s41467-022-30687-9
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1016904495122525738040735 PO_1017025551174922635282294 PO_1031534977275000255204771 PO_1044834360557811621640075 PO_1056261176917862528262611 PO_1060637152753940818239975 PO_1069817089787349402497912 PO_1073278786491359465352333 PO_1078065756695509910624254 PO_1098831322323141470235110 PO_1126589400284255081539224 PO_1142649138448024272028531 PO_1159319251071883937473333 PO_1197270039600305446451520 PO_1215039583877165954094173 PO_1232126531072687272497218 PO_1257631482355498672612002 PO_1259445939029962545770955 PO_1273477543166763101738459 PO_1274626541125419256050425 PO_1284346292264985989773974 PO_1284616110253474992019867 PO_1305040344301464673451033 PO_1308533507434368768208966 PO_1570517539676963154070990 PO_1903470788985586349136484 PO_2036158626172698331329017 PO_2372597534520453187452149 PO_2372741761903482098345307 PO_2386008005549553174301492 PO_2404318974866391323120134 PO_2519098840242812243602735 PO_2525081160093171746081006 PO_2667889771425611863865398 PO_2872341124846777615601394 PO_3069790057489671346400987 PO_3095266249191070324725620 PO_3494370050810178031370284 PO_3864409892580985640998197 PO_3920629742369253552076758 PO_3938900187840908012097680 PO_3942511202519564418763729 PO_4056472153007463721918027 PO_4191170233289728685585161 PO_4270064893989865446741069 PO_4309557261565125678025108 PO_4467933514381007576036277 PO_4538365987929081396104657 PO_4573824691809917601708651 PO_4655563057293923783258055 PO_4928933793045201119566072 PO_5085112813493831699838325 PO_5209034986932853994749668 PO_5621201077919906406007671 PO_5782014077779593240470476 PO_5908853934287443006199618 PO_6088321392709218574166483 PO_6091001505553970162391732 PO_6209707530512875811748624 PO_6301174857300488800483167 PO_6333397062373799656686248 PO_6429764411914271117712745 PO_6473340871573920061503790 PO_6512988623256864349575494 PO_6592823679815780363778543 PO_6917780333799446612933144 PO_6929751335248237787914699 PO_7017201416621822364062714 PO_7320333317737979034754104 PO_7394559256077097677212801 PO_7557165580327207177755440 PO_7558669003770659872600631 PO_7762982701357486024000639 PO_7919574783487619699094078 PO_8267402048316695866969521 PO_8335300338528840402725212 PO_8588965343239519409727377 PO_8667277692040191236698755 PO_8727622069823885991809997 PO_8813446775911988796420654 PO_8917042003353375018746165 PO_8934797590051435572852088 PO_8969826852969931560528306 PO_9018196170128562466640109 PO_9095350462982904935258481 PO_9341881521991361148592970 PO_9386849233404303227882621 PO_9683145988905017238460647 PO_9971872620028208311734407
ColabFit ID	DS_jhfis7syauhm_0
Files	colabfitspec.json

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