2 results found Sort:

deepmodeling
deepmd-kit deepmodeling
515
1.5k
lgpl-3.0
47
A deep learning package for many-body potential energy representation and molecular dynamics
c ase cpp ipi jax cuda rocm deepmd lammps nodejs python pytorch tensorflow deep-learning potential-energy materials-science molecular-dynamics computational-chemistry
Created 2017-12-12
2,543 commits to r2 branch, last one 2 days ago
chenggroup
ai2-kit chenggroup
11
48
mit
3
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
hpc cp2k lasp vasp slurm deepmd lammps workflow chemistry mdanalysis
Created 2023-01-31
716 commits to main branch, last one 8 days ago