Suite of Python scripts for Perturbo testing and postprocessing
☆16Oct 2, 2025Updated 6 months ago
Alternatives and similar repositories for perturbopy
Users that are interested in perturbopy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python package for detecting spin space group on top of spglib☆21Oct 29, 2025Updated 5 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆104Mar 31, 2026Updated last week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 5 months ago
- ☆38Oct 8, 2019Updated 6 years ago
- ☆12Feb 2, 2024Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆15Nov 29, 2023Updated 2 years ago
- Porosity analysis tool☆19Oct 22, 2021Updated 4 years ago
- Automatic search for the most stable magnetic state of a given structure☆25Feb 17, 2026Updated last month
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- A mathematica package for irreducible representations of space group☆59Apr 30, 2025Updated 11 months ago
- ☆25Aug 20, 2025Updated 7 months ago
- ☆15Jun 13, 2023Updated 2 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Mar 5, 2026Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated 10 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆11Apr 16, 2021Updated 4 years ago
- ☆13Apr 12, 2023Updated 2 years ago
- ☆75Updated this week
- ☆22Jun 2, 2024Updated last year
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- ☆12Dec 2, 2025Updated 4 months ago
- An efficient deterministic solver for phonon BTE☆35Jan 12, 2026Updated 2 months ago
- ☆12Feb 28, 2020Updated 6 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆23Mar 5, 2026Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 6 months ago
- Haule's Repository for combination of Density Functional Theory and Embedded Dynamical Mean Field Theory implementation (Python 2.7 vers…☆15Apr 1, 2024Updated 2 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆188Mar 4, 2026Updated last month
- Convert Gaussian optimization output (.log) file to xyz or gjf file☆16Nov 30, 2017Updated 8 years ago
- Tools for Phono(3)py power users.☆36Oct 23, 2023Updated 2 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
- My little configurations☆12Mar 3, 2026Updated last month
- Algorithms to analyze and predict molecular structures☆23Jul 4, 2025Updated 9 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 3 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- Jupyter notebook for an introduction to atomic-scale machine learning class☆18Nov 14, 2023Updated 2 years ago
- Examples for the TB2J code☆20Oct 9, 2025Updated 6 months ago
- Electronic transport properties from first-principles calculations☆158Mar 16, 2026Updated 3 weeks ago
- Effective Mass Calculator for Semiconductors☆110Oct 12, 2020Updated 5 years ago
- Backend.AI Client Library for Python☆10Sep 22, 2023Updated 2 years ago