Pinned Repositories
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
ETGNN
Edge-based tensor prediction via graph neural network
HamEPC
A machine learning workflow for calculating the electron-phonon coupling (EPC)
HamGNN
An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
PAMCARS
Crystal prediction by Pauling's rules guided Monte Carlo search
QuantumLab-ZY's Repositories
QuantumLab-ZY/HamGNN
An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
QuantumLab-ZY/HamEPC
A machine learning workflow for calculating the electron-phonon coupling (EPC)
QuantumLab-ZY/ETGNN
Edge-based tensor prediction via graph neural network
QuantumLab-ZY/PAMCARS
Crystal prediction by Pauling's rules guided Monte Carlo search