Atomistica / atomisticaLinks
Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
☆88Updated this week
Alternatives and similar repositories for atomistica
Users that are interested in atomistica are comparing it to the libraries listed below
Sorting:
- A module for ASE for elastic constants calculation.☆46Updated 8 months ago
- ASE density-functional tight-binding calculator☆67Updated 8 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- potfit force-matching code☆41Updated last year
- Atomistic Manipulation Toolkit☆91Updated 2 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Python interface for VASP☆86Updated 2 weeks ago
- JDFTx: software for joint density functional theory☆92Updated 2 weeks ago
- Atomistic Manipulation Toolkit☆36Updated last month
- generator of simple atomistic models☆28Updated 7 years ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- Developer repository for the LATTE code☆46Updated this week
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated this week
- Fermi surface generation, analysis and visualisation.☆96Updated last week
- A library of ultrasoft and PAW pseudopotentials☆84Updated 3 years ago
- A Python library to calculate elastic properties of materials.☆60Updated 2 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆52Updated last month
- Simulation Package for Ab-initio Real-space Calculations☆91Updated last week
- Open-source library for analyzing the results produced by ABINIT☆127Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Updated 2 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆82Updated 4 months ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 3 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆116Updated last month