optados-developers / optadosLinks
Official Repository of the Optados code
☆24Updated last month
Alternatives and similar repositories for optados
Users that are interested in optados are comparing it to the libraries listed below
Sorting:
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 3 weeks ago
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- ☆19Updated 7 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 3 years ago
- ☆22Updated 2 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆20Updated 5 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 10 months ago
- ☆23Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆21Updated 4 months ago
- Quick tools for materials chemistry☆19Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- Generate isosurface from density data☆14Updated 7 months ago
- A software for automating materials science computations☆33Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 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 …☆22Updated 8 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆55Updated this week
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆30Updated 4 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated 2 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 6 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago