materials / mint
Materials Interface: methods in computational materials science
☆25Updated 8 years ago
Alternatives and similar repositories for mint:
Users that are interested in mint are comparing it to the libraries listed below
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated last week
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- Site-Occupation Disorder☆42Updated last month
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- Interfacial Phonon code☆26Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆41Updated 6 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- Occupation matrix control modification VASP☆46Updated 5 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆79Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago
- ☆50Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated last week
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- ☆38Updated 6 months ago
- quick analysis of vasp calculation☆35Updated 10 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆26Updated 7 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 6 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year