chenggroup / ai2-kitLinks
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
☆73Updated 2 weeks ago
Alternatives and similar repositories for ai2-kit
Users that are interested in ai2-kit are comparing it to the libraries listed below
Sorting:
- cp2k postprocessing tools☆68Updated 2 months ago
- ☆60Updated 4 months ago
- Tutorials related to GPUMD☆43Updated 4 months ago
- ☆60Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆38Updated 2 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆62Updated 5 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- A... M... L...☆50Updated 3 years ago
- ASE interface for fully constant potential with VASP☆35Updated 10 months ago
- Gromacs to Lammps simulation converter☆83Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆110Updated this week
- ☆48Updated 10 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 9 months ago
- ☆67Updated 2 years ago
- A python interface of NEP☆59Updated 8 months ago
- ☆29Updated 2 years ago
- Generating Deep Potential with Python☆68Updated this week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- ☆61Updated 8 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆23Updated 2 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Python tools to handle CP2K output files☆40Updated last week
- ☆110Updated 2 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆64Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆71Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago