Atomistica / atomistica
Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
☆85Updated 10 months ago
Alternatives and similar repositories for atomistica:
Users that are interested in atomistica are comparing it to the libraries listed below
- potfit force-matching code☆34Updated last year
- ASE density-functional tight-binding calculator☆63Updated last month
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆66Updated 7 months ago
- Developer repository for the LATTE code☆40Updated last month
- A module for ASE for elastic constants calculation.☆41Updated last month
- Atomistic Manipulation Toolkit☆36Updated 2 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- python wrappers for generating training files for the ReaxFF code☆23Updated 10 years ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆46Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Fermi surface generation, analysis and visualisation.☆93Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 6 months ago
- Python tools to handle CP2K output files☆38Updated this week
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆64Updated 2 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated this week
- A grain boundary generation code☆63Updated last year
- Python framework for generating and validating pseudo potentials☆42Updated last year
- Python interface for VASP☆81Updated this week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Phonon anharmonicity analysis from molecular dynamics☆121Updated 4 months ago
- generator of simple atomistic models☆26Updated 6 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- Atomic interaction potentials based on artificial neural networks☆117Updated 2 years ago
- QE-GIPAW for Quantum-Espresso (official repository)☆35Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Python package to analyse electron density & electrostatic potential grids☆86Updated last year
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆58Updated 2 months ago