materialsproject / mpmorphLinks
MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.
☆69Updated last year
Alternatives and similar repositories for mpmorph
Users that are interested in mpmorph are comparing it to the libraries listed below
Sorting:
- Generate random alloys and compute various properties☆53Updated 6 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- ☆41Updated 6 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- A module for ASE for elastic constants calculation.☆45Updated 4 months ago
- Site-Occupation Disorder☆41Updated 2 months ago
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- ☆67Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- A grain boundary generation code☆68Updated last year
- ☆53Updated 2 years ago
- Defect analysis modules for pymatgen☆49Updated 2 weeks ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆59Updated 3 weeks ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated last month
- Phonon anharmonicity analysis from molecular dynamics☆128Updated 7 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
- ☆27Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- ☆44Updated 8 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆21Updated 2 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- Band structure unfolding made easy!☆53Updated this week
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago