Tutorial notebook for symmetry features in ASE
☆25Nov 21, 2019Updated 6 years ago
Alternatives and similar repositories for ase-tutorial-symmetry
Users that are interested in ase-tutorial-symmetry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 5 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- Manager for first-principles calculations☆18Feb 16, 2026Updated last month
- Band structure unfolding made easy!☆61Mar 1, 2026Updated 3 weeks ago
- Soprano - a Python library to crack crystals!☆12Mar 11, 2026Updated 2 weeks ago
- End-to-end code for predicting Curie temp. and other magnetic properties of 2D materials.☆14Aug 31, 2022Updated 3 years ago
- LaTeX/Tikz package. It provides several commands in order to draw atomic orbitals and molecular orbitals diagrams.☆15Nov 24, 2015Updated 10 years ago
- Semiemperical quasiharmonic thermal elasticity☆21Dec 10, 2025Updated 3 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- ☆19May 30, 2019Updated 6 years ago
- Calculate thermodynamic properties of matter using phonon gas model (PGM)☆16Sep 6, 2023Updated 2 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- ☆16Feb 27, 2020Updated 6 years ago
- Some useful vasp scripts and tools☆22Dec 7, 2019Updated 6 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆16Aug 19, 2022Updated 3 years ago
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated 9 months ago
- A collection of crystal structures from first-principles simulations☆39Apr 9, 2020Updated 5 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- This repository provides source code with solutions to all relevant exercises in the book entitled "A Computational Introduction to Quant…☆17Feb 17, 2026Updated last month
- ☆41Feb 21, 2024Updated 2 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago
- ☆26Jul 8, 2023Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Sep 17, 2023Updated 2 years ago
- ☆20Jan 22, 2022Updated 4 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- ☆13Dec 14, 2024Updated last year
- CrySPY is a crystal structure prediction tool written in Python.☆146Oct 6, 2025Updated 5 months ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆222Updated this week
- Calculating electron-phonon couplings with DFTB.☆10Mar 13, 2026Updated last week
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆36Apr 19, 2024Updated last year
- BerkeleyGW examples☆18Feb 23, 2024Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆45Sep 4, 2025Updated 6 months ago
- Blender extensions for illustrations of phonons☆69Mar 6, 2019Updated 7 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆137Oct 2, 2025Updated 5 months ago
- DMFT with CTQMC. The Dynamical Mean Field Theory (DMFT) with the continuous-time auxiliary-field Quantum Monte Carlo method with Julia 1.…☆20Aug 9, 2018Updated 7 years ago