zhangylch / REANNLinks
☆62Updated last year
Alternatives and similar repositories for REANN
Users that are interested in REANN are comparing it to the libraries listed below
Sorting:
- Generating Deep Potential with Python☆70Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- A... M... L...☆53Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Tutorials on CP2K calculations☆60Updated 4 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆38Updated last week
- ☆110Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆123Updated 3 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- ☆73Updated 8 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- ☆28Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- cp2k postprocessing tools☆74Updated last week
- add the influence of external field to REANN model☆25Updated last year
- ASE interface for fully constant potential with VASP☆40Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- Tutorials related to GPUMD☆73Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆31Updated 2 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆48Updated 2 months ago
- ☆111Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆93Updated this week
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆65Updated this week
- ☆100Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Metadynamics code on the G-space.☆14Updated 3 years ago