atomly-materials-research-lab / GPTFFLinks
GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
☆66Updated 2 weeks ago
Alternatives and similar repositories for GPTFF
Users that are interested in GPTFF are comparing it to the libraries listed below
Sorting:
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 5 months ago
- ☆70Updated 7 months ago
- Tutorials related to GPUMD☆63Updated last month
- ASE interface for fully constant potential with VASP☆40Updated last year
- ☆56Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- ☆62Updated 11 months ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆108Updated last week
- ☆71Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆41Updated 3 weeks ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆23Updated 4 months ago
- Tutorials on CP2K calculations☆58Updated 3 years ago
- ☆44Updated 7 years ago
- ☆29Updated 3 years ago
- Anharmonic Lattice Dynamics☆162Updated last week
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- A python interface of NEP☆63Updated 3 weeks ago
- ☆99Updated 11 months ago
- A... M... L...☆51Updated 3 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆133Updated last month
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆57Updated 6 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆75Updated 3 weeks ago
- Examples demonstrating how to reproduce the results in the paper.☆64Updated last year
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated 2 months ago
- ☆60Updated 3 years ago
- cp2k postprocessing tools☆72Updated 5 months ago