aiidateam / aiida-tutorials
AiiDA tutorials web site
☆24Updated 7 months ago
Alternatives and similar repositories for aiida-tutorials:
Users that are interested in aiida-tutorials are comparing it to the libraries listed below
- A widget to visualize and edit atomic structures in Jupyter Notebook☆30Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Phonon for AiiDA☆19Updated 2 months ago
- Band structure unfolding made easy!☆53Updated last week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated last week
- Suite of Python scripts for Perturbo testing and postprocessing☆11Updated last month
- Generate symmetrized force constants☆21Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- ☆36Updated 5 years ago
- ☆20Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- A real-space DFT code☆16Updated 4 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆19Updated 6 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Library for Crystal Symmetry in Rust☆49Updated last week
- python workflow for GW-BSE calculation☆28Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 6 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆38Updated 8 months ago
- Defect analysis modules for pymatgen☆48Updated last week
- Geometric analysis of crystal structures☆15Updated 2 years ago