materialsproject / pymatgen-analysis-defectsLinks
Defect analysis modules for pymatgen
☆49Updated 2 weeks ago
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:
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- ☆67Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆96Updated last week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆59Updated 3 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 2 weeks ago
- A Python suite for manipulating VASP input and output☆46Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated last month
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆83Updated this week
- Tools for Phono(3)py power users.☆33Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- ☆53Updated 2 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- ☆41Updated 6 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last week
- ☆44Updated 8 months ago
- A plugin to AiiDA for running simulations with VASP☆56Updated last week
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆21Updated 2 years ago
- Grand canonical optimization of grain boundary phases.☆21Updated last month
- URL links to phonondb data☆30Updated 10 months ago