Atomistica / atomisticaLinks
Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
☆88Updated 3 months ago
Alternatives and similar repositories for atomistica
Users that are interested in atomistica are comparing it to the libraries listed below
Sorting:
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- potfit force-matching code☆41Updated last year
- Atomistic Manipulation Toolkit☆90Updated last month
- Fermi surface generation, analysis and visualisation.☆95Updated 2 weeks ago
- Atomistic Manipulation Toolkit☆36Updated 3 weeks ago
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 weeks ago
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆115Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆67Updated last year
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- A Python library to calculate elastic properties of materials.☆59Updated last month
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 3 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆67Updated 4 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- Python interface for VASP☆85Updated last week
- Atomic interaction potentials based on artificial neural networks☆119Updated 3 weeks ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Developer repository for the LATTE code☆46Updated 5 months ago
- generator of simple atomistic models☆28Updated 7 years ago
- Open-source library for analyzing the results produced by ABINIT☆126Updated this week
- JDFTx: software for joint density functional theory☆92Updated 3 months ago
- Interatomic potential creating using DFT training data.☆27Updated 5 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- A library of ultrasoft and PAW pseudopotentials☆84Updated 3 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated 2 weeks ago