materials / mint
Materials Interface: methods in computational materials science
☆26Updated 7 years ago
Related projects ⓘ
Alternatives and complementary repositories for mint
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- Site-Occupation Disorder☆37Updated last year
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆65Updated this week
- Tools for Phono(3)py power users.☆30Updated last year
- ☆39Updated 6 years ago
- ☆46Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆29Updated 7 months ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 3 weeks ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated last month
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆71Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Interfacial Phonon code☆25Updated 2 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- Occupation matrix control modification VASP☆42Updated 5 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆16Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- ☆62Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated last month
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 6 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆55Updated last year
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 2 months ago
- ☆31Updated 7 months ago