3 results found Sort:

deepmodeling
deepmd-kit deepmodeling
520
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 paddle python pytorch tensorflow deep-learning potential-energy materials-science molecular-dynamics computational-chemistry
Created 2017-12-12
3,140 commits to master branch, last one 28 days ago
chenggroup
ai2-kit chenggroup
11
52
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
761 commits to main branch, last one 10 days ago
njzjz
deepmd-gnn njzjz
5
26
lgpl-3.0
1
DeePMD-kit plugin for various graph neural network models - mirror of https://gitlab.com/RutgersLBSR/deepmd-gnn
mace deepmd nequip python pytorch deepmd-kit
Created 2024-08-21
40 commits to master branch, last one 17 hours ago