jkitchin / jasp
python enhancements of ase.calculators.vasp
☆28Updated 8 years ago
Alternatives and similar repositories for jasp
Users that are interested in jasp are comparing it to the libraries listed below
Sorting:
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- quick analysis of vasp calculation☆35Updated 11 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.☆46Updated 7 years ago
- A module for ASE for elastic constants calculation.☆41Updated 3 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- Tools for Phono(3)py power users.☆33Updated last year
- A Python suite for manipulating VASP input and output☆46Updated 10 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 10 months ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- ☆15Updated 2 years ago
- Occupation matrix control modification VASP☆46Updated 5 years ago
- TDEP Tutorials☆29Updated last month
- Crsytal simulation tools☆10Updated last month
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 4 months ago
- DFT post processing tools☆24Updated 9 months ago
- Band structure unfolding made easy!☆53Updated last week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆29Updated 6 months ago
- Some useful vasp scripts and tools☆22Updated 5 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Defect analysis modules for pymatgen☆48Updated this week
- GUI4dft - first free SIESTA oriented GUI☆24Updated this week
- Materials Interface: methods in computational materials science☆25Updated 8 years ago
- generator of simple atomistic models☆27Updated 6 years ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆24Updated 7 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated last week
- A collection of examples for running different types of VASP calculations.☆30Updated 8 years ago