PySCF with auto-differentiation
☆106Aug 6, 2026Updated last week
Alternatives and similar repositories for pyscfad
Users that are interested in pyscfad are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆71Aug 21, 2024Updated last year
- Exchange correlation functionals translated from libxc to jax☆53Mar 24, 2025Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆51Apr 20, 2026Updated 3 months ago
- 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Implementation of a machine learned density functional☆38Jun 17, 2024Updated 2 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 8 years ago
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆51Mar 31, 2026Updated 4 months ago
- A plugin to use Nvidia GPU in PySCF package☆336Updated this week
- Pythonic electronic structure theory.☆23Updated this week
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- MRH's research code☆30Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆69Aug 12, 2025Updated last year
- general GTO integrals for quantum chemistry☆249Jun 21, 2026Updated last month
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆53Updated this week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated 3 months ago
- 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.
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆219Jul 25, 2026Updated 2 weeks ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆41Jul 12, 2026Updated last month
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆163Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Python library for real space quantum Monte Carlo☆101Updated this week
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 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.
- Pretrained model for molecular wavefunctions☆63Jul 3, 2026Updated last month
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 8 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆206Jun 26, 2026Updated last month
- A Python package for wave function-based quantum embedding☆48Updated this week
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated last year
- Python module for quantum chemistry☆1,650Updated this week
- MESS: Modern Electronic Structure Simulations☆21Sep 24, 2024Updated last year