optados-developers / optados
Official Repository of the Optados code
☆21Updated this week
Alternatives and similar repositories for optados:
Users that are interested in optados are comparing it to the libraries listed below
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- ☆19Updated this week
- A collection of files related to machine learning force fields☆21Updated last year
- Tracking citations of atomistic simulation engines☆19Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 2 weeks ago
- A software for automating materials science computations☆30Updated last month
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Tools for analysing molecular dynamics simulations using site occupations☆15Updated 3 months ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆28Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated 3 weeks ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆11Updated 5 years ago
- Quick tools for materials chemistry☆15Updated 9 months ago
- Tutorial notebook for symmetry features in ASE☆24Updated 5 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 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
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated 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
- ☆20Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated this week
- ☆31Updated 4 years ago
- Tutorials showcasing various capabilities of Libra☆22Updated 3 weeks ago
- Band structure unfolding made easy!☆48Updated last week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆16Updated 2 years ago