Name: CA-9 test
License: CC-BY-4.0

Dataset

CA-9_test

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Name	CA-9_test
Extended ID	CA-9_test__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_h0mshvvbxlai_0
Description	Test configurations from CA-9 dataset used to evaluate trained NNPs.CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
Authors	Daniel Hedman Tom Rothe Gustav Johansson Fredrik Sandin J. Andreas Larsson Yoshiyuki Miyamoto
DOI	10.60732/5a57f6ad https://commons.datacite.org/doi.org/10.60732/5a57f6ad https://doi.datacite.org/dois/10.60732%2F5a57f6ad https://doi.org/10.60732/5a57f6ad Cite as: Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. "CA-9 test." ColabFit, 2023. https://doi.org/10.60732/5a57f6ad. 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	2,727
Number of Atoms	206,302
Links	https://doi.org/10.24435/materialscloud:6h-yj https://doi.org/10.1016/j.cartre.2021.100027
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1158243830674918711607199 PO_1183910085628298263033640 PO_1286178845778361155427043 PO_2943126732229754442412919 PO_5020917356292006800506514 PO_5193435987492775603628677 PO_5606358793276352522568295 PO_5697109988165610245297366 PO_6252004287188776703761578 PO_6707026751316933755921850 PO_7620024087394215813379400 PO_7776679108304757803797781 PO_8151020277293573999702208 PO_9214028440234683361792556
ColabFit ID	DS_h0mshvvbxlai_0
Files	colabfitspec.json

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