aiida-vasp / parsevasp
A general parser for VASP
☆13Updated last week
Alternatives and similar repositories for parsevasp:
Users that are interested in parsevasp are comparing it to the libraries listed below
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 2 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆15Updated this week
- Geometric analysis of crystal structures☆15Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆15Updated 2 months ago
- Phonon for AiiDA☆19Updated 2 weeks ago
- Quick tools for materials chemistry☆15Updated 9 months ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- Scripts to extract various properties from VASP OUTCAR file☆11Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- Phonons from ML force fields☆17Updated 2 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- A python project for quasi-harmonic properties calculations☆9Updated 7 years ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆7Updated 2 weeks ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 3 weeks ago
- Unfolding the band structure of a supercell obtained with VASP☆24Updated 2 years ago
- ☆19Updated 9 months ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆15Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆18Updated 3 months ago
- Visualizations☆13Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆17Updated last month
- Utility for applying the distortion symmetry method.☆28Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆16Updated 2 years ago