Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
☆123Mar 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☆101Updated this week
- Differentiable scientific computing library☆158Aug 14, 2024Updated last year
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆71Aug 21, 2024Updated last year
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 6 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- 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.
- 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
- 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 JAX library for Density Functional Theory.☆56Nov 25, 2025Updated 7 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
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 5 months ago
- Density-functional toolkit☆528Jun 22, 2026Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆89Jun 8, 2024Updated 2 years ago
- general GTO integrals for quantum chemistry☆248Jun 21, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Molecular structure optimizer☆130Jun 22, 2026Updated last week
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 3 years ago
- MPI parallelization for PySCF☆36Nov 1, 2024Updated last year
- The fastest Tropical number matrix multiplication on GPU☆10Aug 23, 2025Updated 10 months ago
- Combining Psi4 and Numpy for education and development.☆398Jan 8, 2024Updated 2 years ago
- Flexible, general-purpose VMC framework, built on JAX.☆32Jun 13, 2026Updated 2 weeks ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆44Jun 17, 2022Updated 4 years ago
- Δ-QML for medicinal chemistry☆111May 5, 2025Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 3 years ago
- Quantum Chemistry course resources available on github and other platforms☆54Jan 31, 2024Updated 2 years ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆211Apr 30, 2026Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jun 10, 2026Updated 2 weeks ago
- eChem: Jupyter book on theoretical chemistry☆114Jun 22, 2026Updated last week
- a package for developing machine learning-based chemically accurate energy and density functional models☆118Apr 28, 2025Updated last year
- 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.
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Infinite order automatic differentiation for Monte Carlo with unnormalized probability distribution☆25Mar 24, 2023Updated 3 years ago
- Convert Yao circuit to OMEinsum (tensor network) contraction.☆15Aug 11, 2024Updated last year
- Julia中文社区报告：罗秀哲的开源工具箱☆12Dec 6, 2022Updated 3 years ago
- Plane wave density functional theory using Julia programming language☆122Jun 1, 2026Updated 3 weeks ago
- Numerical integration grid for molecules.☆50Apr 14, 2026Updated 2 months ago