interatomic potential is a promising scale and there's been some interesting recent developments using equivariant graph neural networks: https://www.nature.com

interatomic potential is a promising scale and there's been some interesting recent developments using equivariant graph neural networks: https://www.nature.com/articles/s41467-022-29939-5 https://www.nature.com/articles/s41467-022-29939-5 https://arxiv.org/pdf/2206.07697 https://arxiv.org/pdf/2206.07697