epfl-theos / koopmansView external linksLinks
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
☆17Jan 23, 2026Updated 3 weeks ago
Alternatives and similar repositories for koopmans
Users that are interested in koopmans are comparing it to the libraries listed below
Sorting:
- Ab Initio Energies☆10Nov 22, 2025Updated 2 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Benchmark data for density-functional theory method development.☆18Nov 26, 2025Updated 2 months ago
- Python wrappers for the FirecREST API☆12Dec 23, 2025Updated last month
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- Multi-collinear functional☆10Mar 2, 2025Updated 11 months ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- ☆10Sep 27, 2024Updated last year
- AiiDA Web API for data queries and workflow management.☆12Updated this week
- Install script collection for open-source software☆14Oct 2, 2025Updated 4 months ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Jan 5, 2026Updated last month
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calcula…☆15Dec 1, 2025Updated 2 months ago
- machine learning interatomic potentials aiida plugin☆18Jan 30, 2026Updated 2 weeks ago
- An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server☆17Feb 2, 2026Updated last week
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 7 months ago
- Tutorials for machine learning with the QML library☆13May 10, 2018Updated 7 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 7 years ago
- Computing anomalous Hall conductivity in OpenMX☆12Sep 23, 2025Updated 4 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- AiiDA plugin that makes running shell commands easy.☆17Jan 14, 2026Updated last month
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 2 months ago
- Polymer self-consistent field theory (Fortran version)☆17Jul 25, 2023Updated 2 years ago
- A Computational Chemistry DataBase☆45Jun 28, 2021Updated 4 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆21Feb 5, 2026Updated last week
- Pseudopotential Studio☆21May 6, 2021Updated 4 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆17Feb 5, 2026Updated last week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 9 months ago
- A Chrome extension to add Sci-HUB or Lib-Gen download icons to every DOI-link on the page, with various other small changes to make scien…☆20Oct 9, 2023Updated 2 years ago
- Donostia Natural Orbital Functional Software☆22Jan 22, 2026Updated 3 weeks ago
- Implementation of a machine learned density functional☆36Jun 17, 2024Updated last year
- A deep reinforcement learning library for conformer generation.☆19Apr 15, 2024Updated last year
- Manager for first-principles calculations☆18Nov 12, 2025Updated 3 months ago
- The official AiiDA plugin for Phonopy☆20Dec 24, 2025Updated last month
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Jan 20, 2025Updated last year