Benchmark data for density-functional theory method development.
☆20Jul 27, 2026Updated 2 weeks ago
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
- Analysis of quantum chemical interactions in molecules and solids.☆121Updated this week
- ☆10Mar 29, 2023Updated 3 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 6 months ago
- Ab Initio Energies☆10Aug 3, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated last month
- Open Orbital Optimizer☆37Updated this week
- The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space mul…☆20Jun 10, 2025Updated last year
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)☆17Jul 16, 2026Updated 3 weeks ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Jun 19, 2026Updated last month
- 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
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- TREX I/O library☆72Aug 2, 2026Updated last week
- The mainline development distribution for QWalk☆35Sep 30, 2019Updated 6 years ago
- Modular computation tool chain library☆23Jul 30, 2026Updated 2 weeks ago
- Many-body dispersion library☆65Aug 2, 2026Updated last week
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆113Feb 13, 2024Updated 2 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆16Aug 1, 2026Updated last week
- 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.
- Donostia Natural Orbital Functional Software☆27May 18, 2026Updated 2 months ago
- A conda-smithy repository for lammps.☆10Updated this week
- ☆11Feb 2, 2024Updated 2 years ago
- Python tool to manipulate Gaussian cube files☆48Jul 6, 2023Updated 3 years ago
- GW100 data repository and post processing tools☆14Dec 16, 2025Updated 7 months ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- QMCube: An all-purpose suite for multiscale QM/MM calculations☆13Dec 13, 2024Updated last year
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Numerical integration grid for molecules.☆51Apr 14, 2026Updated 4 months ago
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated 3 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆13Jan 29, 2026Updated 6 months ago
- ☆19Apr 30, 2026Updated 3 months ago
- Library first implementation of the D3 dispersion correction☆87Updated this week
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- ☆11Mar 13, 2021Updated 5 years ago