Name: NEP qHPF test
License: CC0-1.0

Dataset

NEP_qHPF_test

Name	NEP_qHPF_test
Extended ID	NEP_qHPF_test__Ying__DS_mc8p14cpn2ea_0
Description	The test set of a train and test set pair.The combined datasets comprise approximately 275 configurations of monolayer quasi-hexagonal-phase fullerene (qHPF) membrane used to train and test an NEP model.
Authors	Penghua Ying
DOI	10.60732/f1e6e9fa https://commons.datacite.org/doi.org/10.60732/f1e6e9fa https://doi.datacite.org/dois/10.60732%2Ff1e6e9fa https://doi.org/10.60732/f1e6e9fa Cite as: Ying, P. "NEP qHPF test." ColabFit, 2023. https://doi.org/10.60732/f1e6e9fa. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (100.0%)
Number of Configurations	39
Number of Atoms	4,680
Links	https://doi.org/10.5281/zenodo.7018572 https://doi.org/10.1016/j.eml.2022.101929
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_3403196324317217997504871 PO_2254826074078551033822402 PO_3477091059221861287963986 PO_6449656911541892221302096 PO_6510075256351410542123470 PO_8593619384193482394119205 PO_3353384197927745800363012 PO_1042330116365020924554280 PO_3874351690996478173773049 PO_8428171672165492509685324 PO_1088524407910719725328983 PO_1082858526148458297663704 PO_1095484283520599883346709 PO_1150285817538589278942351 PO_7053849099393699651918075 PO_7575462103941780505419217 PO_1055904177821966201414877 PO_9383514140815793538197289 PO_7674818178025582579879139 PO_3447136346767388005509347 PO_8721206494260930011375655 PO_3715633089435392342571379 PO_8375103412438232720706745 PO_1313452578890387711288056 PO_5373808153149945229288829 PO_5586820681632044644525187 PO_8180435932245202873072467 PO_1242520532829108741824175 PO_1050495038028743366196519 PO_7896903297482754991011049 PO_1233198281661710603336015 PO_6234840344313049936674517 PO_5085234580932518343056870 PO_4947078741615918772832662 PO_1241733473070023035684843 PO_7713233644428810533566449 PO_5177991853872758091432117 PO_4382836741732657057010344 PO_5442070378311013236040902
ColabFit ID	DS_mc8p14cpn2ea_0
Files	colabfitspec.json

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