PySCF with auto-differentiation
☆95Mar 22, 2026Updated this 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.☆70Aug 21, 2024Updated last year
- Exchange correlation functionals translated from libxc to jax☆52Mar 24, 2025Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Implementation of a machine learned density functional☆36Jun 17, 2024Updated 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
- A plugin to use Nvidia GPU in PySCF package☆285Updated this week
- GPU-accelerated coupled cluster with density fitting☆18Jun 26, 2018Updated 7 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆45Updated this week
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆48Oct 2, 2020Updated 5 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- general GTO integrals for quantum chemistry☆246Nov 16, 2025Updated 4 months ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- MRH's research code☆26Updated this week
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 5 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated 7 months ago
- 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
- Pythonic electronic structure theory.☆23Feb 28, 2026Updated 3 weeks ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆199Mar 17, 2026Updated last week
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years 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
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 8 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- Python library for real space quantum Monte Carlo☆100Mar 13, 2026Updated last week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆194Feb 5, 2026Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- A Python package for wave function-based quantum embedding☆39Mar 14, 2026Updated last week
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 3 months ago
- Python module for quantum chemistry☆1,542Mar 13, 2026Updated last week
- Symbolic manipulation of operator strings for quantum chemistry☆21Jan 10, 2023Updated 3 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 10 months ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆15Dec 18, 2025Updated 3 months ago
- Multi-collinear functional☆10Feb 12, 2026Updated last month