chenggroup / ai2-kitLinks
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
☆80Updated last week
Alternatives and similar repositories for ai2-kit
Users that are interested in ai2-kit are comparing it to the libraries listed below
Sorting:
- Tutorials related to GPUMD☆64Updated last month
- ☆70Updated 7 months ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- cp2k postprocessing tools☆72Updated 5 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆41Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- ☆64Updated 4 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 4 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- ☆10Updated 2 years ago
- A... M... L...☆53Updated 3 years ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆66Updated 2 weeks ago
- ☆71Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Python tools to handle CP2K output files☆43Updated last week
- Generating Deep Potential with Python☆70Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆129Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- ☆56Updated last year
- ☆62Updated 11 months ago
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- ☆62Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- ☆29Updated 3 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- ☆44Updated 7 years ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week