Pinned Repositories
abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
HamGNN
An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program
tdep
The Temperature Dependent Effective Potentials (TDEP) code
sgyang345's Repositories
sgyang345/Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program