bytedance
Inclusion of Pseudopotentials
Hello, I have have been looking at various ML codes for materials and came across DeepSolid. The original paper in Nature communications mentions that inclusion of pseudopontential is under progress. I also noticed that NaCl and Si solids in the paper have employed ccECPs (but couldn't find those examples here). I was wondering if any recent developments in this direction have been made to be released in near future?
Thank you!
Hi there,
Sorry for late response, I just come across it. Current code indeed doesn't support PP. And we are planning to open source related code in the near future. If your need is emergent, you can refer to these code , which implement PP for molecules. And the underlying logic is nearly same in solid, only need to be careful about minimal imag covention (which means only consider the nearest distance between electron and imaged atoms).
Best.
