deepmodeling / dpgen2
2nd generation of the Deep Potential GENerator
☆32Updated last week
Related projects: ⓘ
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆45Updated this week
- A GUI program for plotting Minimal energy path on potential energy surface.☆29Updated 3 years ago
- Generating Deep Potential with Python☆56Updated last week
- ☆58Updated last year
- cp2k postprocessing tools☆55Updated last week
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆62Updated last week
- Python tools to handle CP2K output files☆30Updated this week
- Advanced ASE Transition State Tools for ABACUS☆14Updated this week
- Python Cp2k interface☆86Updated 2 years ago
- LASP python library including scripts and auto-NNtrain workflow☆16Updated 10 months ago
- MACE plugin for DeePMD-kit☆15Updated this week
- ☆39Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆64Updated last month
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆47Updated last week
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆19Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆50Updated last month
- Gromacs to Lammps simulation converter☆65Updated 9 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆15Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆38Updated this week
- add the influence of external field to REANN model☆22Updated 4 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆48Updated 2 years ago
- A... M... L...☆45Updated 2 years ago
- Tutorials on CP2K calculations☆40Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆20Updated 2 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆38Updated 3 months ago
- ☆22Updated 2 years ago
- updated constant potential plugin for LAMMPS☆35Updated last year