Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/libxc.
☆58Feb 10, 2023Updated 3 years ago
Alternatives and similar repositories for libxc
Users that are interested in libxc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 7 months ago
- materials science related animations☆13Jan 9, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆28Mar 4, 2026Updated 3 weeks ago
- Library first implementation of the D3 dispersion correction☆78Mar 12, 2026Updated 2 weeks ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- ☆23Mar 5, 2026Updated 3 weeks ago
- ⚛ download and manipulate atomistic datasets☆48Nov 25, 2025Updated 4 months ago
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- ☆17Jul 20, 2025Updated 8 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Repository for SwingJS Project☆13Jun 16, 2017Updated 8 years ago
- DFTB+ general package for performing fast atomistic simulations☆419Mar 19, 2026Updated last week
- Domain specific library for electronic structure calculations☆164Updated this week
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- ☆24Jan 22, 2026Updated 2 months ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are…☆256Mar 12, 2026Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆45Dec 2, 2025Updated 3 months ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆86Jan 7, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆52Jan 21, 2026Updated 2 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- Ab initio electronic structure beyond density function theory☆31Feb 26, 2026Updated last month
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆35Nov 2, 2021Updated 4 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆261Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- Tools for machine learnt interatomic potentials☆44Updated this week
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Feb 14, 2026Updated last month
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated 2 weeks ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- Tools for implementing and consuming OPTIMADE APIs in Python☆89Mar 9, 2026Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆52Oct 21, 2025Updated 5 months ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago