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:
- xc deep neural network (XCNN) with a differentiable DFT☆11Jan 19, 2022Updated 4 years ago
- PySCF with auto-differentiation☆117Updated this week
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆115Feb 13, 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
- Differentiable scientific computing library☆160Aug 14, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- Exchange correlation functionals translated from libxc to jax☆53Mar 24, 2025Updated last year
- ☆15Jul 12, 2026Updated 3 months ago
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 6 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 6 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Apr 7, 2019Updated 7 years ago
- A JAX library for Density Functional Theory.☆57Nov 25, 2025Updated 11 months ago
- general GTO integrals for quantum chemistry☆251Oct 21, 2026Updated last week
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 years ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆222Oct 13, 2026Updated 2 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- Density-functional toolkit☆544Updated this week
- 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
- Quantum Chemistry course resources available on github and other platforms☆54Jan 31, 2024Updated 2 years ago
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 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
- Numerical integration grid for molecules.☆52Aug 17, 2026Updated 2 months 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.
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆203Oct 21, 2026Updated last week
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- ☆40Jul 20, 2019Updated 7 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆74Updated this week
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Oct 12, 2026Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated 2 months ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆53Apr 20, 2026Updated 6 months ago
- Julia中文社区报告：罗秀哲的开源工具箱☆12Dec 6, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- Combining Psi4 and Numpy for education and development.☆405Jan 8, 2024Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆26Feb 14, 2025Updated last year
- MPI parallelization for PySCF☆38Nov 1, 2024Updated last year
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 4 years ago
- A plugin to use Nvidia GPU in PySCF package☆367Updated this week