2 results found Sort:

deepmodeling
deepmd-kit deepmodeling
485
1.4k
lgpl-3.0
47
A deep learning package for many-body potential energy representation and molecular dynamics
c ase cpp ipi cuda rocm deepmd lammps nodejs python pytorch tensorflow deep-learning potential-energy materials-science molecular-dynamics computational-chemistry
Created 2017-12-12
2,501 commits to r2 branch, last one 2 months ago
chenggroup
ai2-kit chenggroup
7
46
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
488 commits to main branch, last one 4 months ago