deepmodeling / dpgen2Links
2nd generation of the Deep Potential GENerator
☆40Updated last week
Alternatives and similar repositories for dpgen2
Users that are interested in dpgen2 are comparing it to the libraries listed below
Sorting:
- DeePMD-kit plugin for various graph neural network models☆49Updated this week
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- cp2k postprocessing tools☆70Updated 4 months ago
- Generating Deep Potential with Python☆69Updated 3 weeks ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆30Updated this week
- Python tools to handle CP2K output files☆41Updated this week
- Python Cp2k interface☆98Updated 3 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆88Updated 2 weeks ago
- ☆69Updated 2 years ago
- A package to process electrochemical results from atomistic simulations.☆15Updated 2 months ago
- LASP python library including scripts and auto-NNtrain workflow☆20Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆73Updated 2 weeks ago
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆77Updated 2 weeks ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆34Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- ☆62Updated 10 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 3 weeks ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆94Updated this week
- ☆44Updated last week
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- Tutorials on CP2K calculations☆56Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆126Updated this week
- A... M... L...☆50Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 7 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated 2 weeks ago