Configuration Set

cG-SchNet_fingerprint_computed__CS_j7xkemgigmt6_0



Name cG-SchNet_fingerprint_computed
Extended ID cG-SchNet_fingerprint_computed__CS_j7xkemgigmt6_0
Description Configurations from cG-SchNet dataset with relaxation properties computed using ORCA, based on cG-Schnet model trained on vector-valued molecular fingerprints
Elements C (39.14%)
H (47.49%)
O (8.46%)
N (4.83%)
F (0.08%)
Number of Configurations 6,916
Number of Atoms 118,903
Configurations
Datasets DS_xzaglubh0trq_0
ColabFit ID CS_j7xkemgigmt6_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.