optados-developers / optados
Official Repository of the Optados code
☆21Updated this week
Related projects ⓘ
Alternatives and complementary repositories for optados
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated last month
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 9 months ago
- A collection of files related to machine learning force fields☆19Updated last year
- Random symmetric initialization of crystals☆19Updated 6 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 2 months ago
- ☆19Updated this week
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Band structure unfolding made easy!☆44Updated this week
- ☆20Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆35Updated last month
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆55Updated 3 months ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- Python package to analyse the structural dynamics of perovskites☆36Updated last month
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 11 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆16Updated 5 months ago
- ☆14Updated 2 weeks 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 8 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆15Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- Quick tools for materials chemistry☆14Updated 5 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆10Updated 2 years ago
- ☆17Updated 6 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- Tools for Phono(3)py power users.☆30Updated last year
- Tutorial notebook for symmetry features in ASE☆23Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 4 months ago