Benchmark data for density-functional theory method development.
☆19May 16, 2026Updated last week
Alternatives and similar repositories for refdata
Users that are interested in refdata are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆118Apr 19, 2026Updated last month
- ☆10Mar 29, 2023Updated 3 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 3 months ago
- AI Agents on 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.
- Ab Initio Energies☆10Nov 22, 2025Updated 6 months ago
- Open Orbital Optimizer☆35Updated this week
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Apr 8, 2026Updated last month
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space mul…☆20Jun 10, 2025Updated 11 months ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Updated this week
- TREX I/O library☆68Apr 27, 2026Updated 3 weeks ago
- The mainline development distribution for QWalk☆35Sep 30, 2019Updated 6 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Mar 6, 2024Updated 2 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Many-body dispersion library☆61Oct 31, 2025Updated 6 months ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 10 months ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆112Feb 13, 2024Updated 2 years ago
- A conda-smithy repository for lammps.☆10Apr 21, 2026Updated last month
- Donostia Natural Orbital Functional Software☆25May 18, 2026Updated last week
- QMCube: An all-purpose suite for multiscale QM/MM calculations☆13Dec 13, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- ☆12Feb 2, 2024Updated 2 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- GW100 data repository and post processing tools☆14Dec 16, 2025Updated 5 months ago
- Python tool to manipulate Gaussian cube files☆49Jul 6, 2023Updated 2 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 3 months ago
- Numerical integration grid for molecules.☆50Apr 14, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Library first implementation of the D3 dispersion correction☆83Updated this week
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- Implementation of a machine learned density functional☆37Jun 17, 2024Updated last year
- gammcor code☆11Mar 10, 2026Updated 2 months ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated last month