Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
☆125Mar 13, 2022Updated 4 years ago
Alternatives and similar repositories for dqc
Users that are interested in dqc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PySCF with auto-differentiation☆116Sep 21, 2026Updated 2 weeks ago
- Differentiable scientific computing library☆160Aug 14, 2024Updated 2 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆72Aug 21, 2024Updated 2 years ago
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 6 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 6 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆114Feb 13, 2024Updated 2 years ago
- A JAX library for Density Functional Theory.☆57Nov 25, 2025Updated 10 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Apr 7, 2019Updated 7 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 5 years ago
- Density-functional toolkit☆540Updated this week
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Sep 30, 2026Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- general GTO integrals for quantum chemistry☆252Jun 21, 2026Updated 3 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆62Nov 30, 2022Updated 3 years ago
- Molecular structure optimizer☆133Jul 18, 2026Updated 2 months ago
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 3 years ago
- MPI parallelization for PySCF☆38Nov 1, 2024Updated last year
- The fastest Tropical number matrix multiplication on GPU☆12Sep 8, 2026Updated last month
- Combining Psi4 and Numpy for education and development.☆403Jan 8, 2024Updated 2 years ago
- Flexible, general-purpose VMC framework, built on JAX.☆33Aug 23, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Δ-QML for medicinal chemistry☆112May 5, 2025Updated last year
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆46Jun 17, 2022Updated 4 years ago
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 4 years ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- eChem: Jupyter book on theoretical chemistry☆114Sep 12, 2026Updated 3 weeks ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆220Updated this week
- Quantum Chemistry course resources available on github and other platforms☆54Jan 31, 2024Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated 2 months ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- This repository contains lectures on Many-body physics and Machine Learning☆13Jun 5, 2021Updated 5 years ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- Convert Yao circuit to OMEinsum (tensor network) contraction.☆15Aug 11, 2024Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- Julia中文社区报告:罗秀哲的开源工具箱☆12Dec 6, 2022Updated 3 years ago
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 9 months ago