atomisticnet / aenet
Atomic interaction potentials based on artificial neural networks
☆117Updated this week
Alternatives and similar repositories for aenet:
Users that are interested in aenet are comparing it to the libraries listed below
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆106Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆163Updated last week
- ☆108Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆144Updated 9 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆75Updated 4 months ago
- ☆57Updated 4 months ago
- Python Cp2k interface☆94Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆177Updated last week
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 5 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 8 months ago
- Solvation model for the plane wave DFT code VASP.☆148Updated 8 months ago
- ☆81Updated 4 months ago
- Python library written in C++ for calculation of local atomic structural environment☆60Updated 7 months ago
- Examples demonstrating how to reproduce the results in the paper.☆53Updated 5 months ago
- Generating Deep Potential with Python☆66Updated last week
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆67Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆67Updated 8 months ago
- i-PI: a universal force engine☆254Updated 3 weeks ago
- Python interface for VASP☆81Updated last week
- n2p2 - A Neural Network Potential Package☆235Updated 3 weeks ago
- ASE density-functional tight-binding calculator☆65Updated 2 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆112Updated this week
- ☆41Updated 2 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆165Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago