nablaDFT icon indicating copy to clipboard operation
nablaDFT copied to clipboard

Question on which specific database contains energy and forces

Open JSLJ23 opened this issue 7 months ago • 2 comments

In this work, we aim to aid the training of Hamiltonian-predicting models and NNPs for druglike
molecules by significantly extending and improving the nablaDFT dataset [11]. We double the number
of molecules and conformations to 1,936,929 and 12,676,264, respectively.

May I know while database file contains these 12,676,264 conformations with energy and forces?

JSLJ23 avatar Jul 23 '24 11:07 JSLJ23