spglib / spglibLinks
C library for finding and handling crystal symmetries
☆317Updated this week
Alternatives and similar repositories for spglib
Users that are interested in spglib are comparing it to the libraries listed below
Sorting:
- Phonon code☆398Updated this week
- Official repository of the Wannier90 code☆271Updated last month
- n2p2 - A Neural Network Potential Package☆236Updated 2 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆362Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆184Updated last week
- Software for generating machine-learning interatomic potentials for LAMMPS☆167Updated last week
- A Python library for electronic structure pre/post-processing☆181Updated last week
- i-PI: a universal force engine☆260Updated last week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆254Updated 10 months ago
- The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are…☆223Updated 3 months ago
- DFTB+ general package for performing fast atomistic simulations☆363Updated this week
- Open-source library for analyzing the results produced by ABINIT☆121Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆169Updated last week
- A simulation package of phonon-phonon interaction related properties☆138Updated this week
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆136Updated 2 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆161Updated last month
- Electronic transport properties from first-principles calculations☆147Updated this week
- New ASE compliant Python interface to VASP☆130Updated 3 years ago
- Heavyweight plotting tools for ab initio calculations☆224Updated 3 weeks ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆233Updated last month
- Atomsk: A Tool For Manipulating And Converting Atomic Data Files -☆218Updated this week
- Solvation model for the plane wave DFT code VASP.☆150Updated 10 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆188Updated this week
- atomate2 is a library of computational materials science workflows☆221Updated this week
- A repository for quantum chemistry basis sets☆172Updated 3 months ago
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆281Updated this week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆247Updated this week
- A high-performance framework for solving phonon and electron Boltzmann equations☆103Updated last week
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆164Updated last year
- An open-source Python package for creating fast and accurate interatomic potentials.☆325Updated this week