sliutheorygroup / UniPeroLinks
☆10Updated 5 months ago
Alternatives and similar repositories for UniPero
Users that are interested in UniPero are comparing it to the libraries listed below
Sorting:
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- ☆89Updated 9 months ago
- ☆13Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago
- ☆67Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆66Updated 2 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆29Updated 4 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Band structure unfolding made easy!☆53Updated this week
- Python package to analyse the structural dynamics of perovskites☆44Updated 8 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆35Updated 5 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆30Updated 9 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 4 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆64Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- ☆60Updated 4 months ago
- Code for automated fitting of machine learned interatomic potentials.☆93Updated last week
- Tools for Phono(3)py power users.☆34Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 10 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 months ago
- Statistical Mechanics on Lattices☆82Updated last week
- ☆89Updated last month
- ☆42Updated 7 years ago