Replies: 1 comment
-
|
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
Dear DeePMD-kit Gurus,
we are developers of ChemShell--a world leading software package for multiscale simulations. We are very keen on interfacing DeePMD-kit to Py-ChemShell, whereas we have several general enquiries:
It's said (we can't yet confirm) that DeePMD-kit needs typically 170-250 KB data for training a system of 4-5 atom types, for example in the paper Chem. Sci., 2020, 11, 2335. Is this (still) true in DeePMD-kit v3? How does the data size scale wrt. the number of atom types? For example, what would a typical data size be for a solvated protein system?
Do you have a plan (or already an ongoing project) to introduce the GNN technologies (e.g., E(3)-equivariant) to DeePMD-kit?
Thank you very much.
Kind regards,
You
Beta Was this translation helpful? Give feedback.
All reactions