Differentiable Quantum Chemistry
A quantum chemisty library in jax. Contribute to lowdanie/hartree-fock-solver development by creating an account on GitHub.
Differentiable Quantum Chemistry launched on January 17, 2026 with 52 votes, #542 of 14,584 launches that month and more than 95% of that year's launches.
In plain words
Differentiable Quantum Chemistry is a software tool for researchers and chemists who need to perform quantum chemistry calculations with automatic differentiation capabilities. It enables users to compute molecular properties and optimize chemical structures by taking derivatives through quantum mechanical simulations. The software runs on GitHub and is designed for scientists working in computational chemistry, drug discovery, and materials science who require gradient-based optimization methods integrated with quantum mechanical models.
written from the facts on this page · September 2026
From the sources
slaterform is a differentiable Hartree-Fock engine written in jax . It includes a native implementation of the necessary electron integrals and supports standard basis sets from basis set exchange . Because slaterform is written in pure jax , it can easily be used to define a differentiable molecular energy function. This function can be minimized in a standard jax optimization loop to optimize the molecular geometry. import jax import slaterform as sf import slaterform . hartree_fock . scf as scf def total_energy ( molecule : sf . Molecule ): """Compute the total energy of the molecule with Hartree-Fock""" options = scf . Options ( max_iterations = 20 , execution_mode = scf . ExecutionMode…from github.com
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