materialsproject / pymatgen-analysis-defectsLinks
Defect analysis modules for pymatgen
☆61Updated this week
Alternatives and similar repositories for pymatgen-analysis-defects
Users that are interested in pymatgen-analysis-defects are comparing it to the libraries listed below
Sorting:
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- ☆73Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆112Updated 2 weeks ago
- Band structure unfolding made easy!☆60Updated 2 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆112Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- ☆45Updated 7 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- A tool for finding optimized SQS structures tool written in C++☆62Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- LAMMPS plugin for AiiDA☆27Updated 2 weeks ago
- A Python suite for manipulating VASP input and output☆49Updated 3 months ago
- A plugin to AiiDA for running simulations with VASP☆60Updated 2 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 7 months ago
- Grand canonical optimization of grain boundary phases.☆31Updated 9 months ago
- Site-Occupation Disorder☆49Updated 10 months ago
- Statistical Mechanics on Lattices☆92Updated last week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated 2 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Updated 5 years ago
- ☆64Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- ☆75Updated 9 months ago