bjmorgan / bsymLinks
A Basic Symmetry Module (Python)
☆17Updated 5 months ago
Alternatives and similar repositories for bsym
Users that are interested in bsym are comparing it to the libraries listed below
Sorting:
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- ☆23Updated 3 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 6 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- Quick tools for materials chemistry☆19Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Official Repository of the Optados code☆23Updated 5 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- Tracking citations of atomistic simulation engines☆24Updated this week
- Phonon for AiiDA☆20Updated this week
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 9 months ago
- Electronegativity equilibration model for atomic partial charges☆20Updated last week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated this week
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated last year
- ☆18Updated 6 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- More efficient and faster version of pyscal☆22Updated 4 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆41Updated 11 months ago
- Python library written in C++ for calculation of local atomic structural environment☆67Updated last year
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆34Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated last month
- ☆21Updated last year
- ase interface for Quantum Espresso☆22Updated 4 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- AiiDA tutorials web site☆24Updated last year
- A real-space DFT code☆16Updated 4 years ago