lmhale99 / atommanLinks
Atomistic Manipulation Toolkit
☆36Updated 3 weeks ago
Alternatives and similar repositories for atomman
Users that are interested in atomman 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 code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 8 months ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated 3 weeks ago
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- ☆43Updated 4 months ago
- LAMMPS plugin for AiiDA☆25Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Phonon for AiiDA☆20Updated 3 weeks ago
- A module for ASE for elastic constants calculation.☆46Updated 6 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Interatomic potential creating using DFT training data.☆27Updated 5 years ago
- ☆23Updated last week
- Defect analysis modules for pymatgen☆54Updated last week
- AiiDA tutorials web site☆24Updated 11 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated this week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- ☆21Updated last year
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- ☆67Updated 2 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 9 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆45Updated 2 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆88Updated 2 months ago
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated last month
- Atomistic Manipulation Toolkit☆90Updated 3 weeks ago