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Projects in Awesome Lists tagged with pyscf

A curated list of projects in awesome lists tagged with pyscf .

https://github.com/XanaduAI/GradDFT

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

deep-learning density-functional-theory differentiable-computing flax jax pyscf python quantum-chemistry scientific-computing

Last synced: 02 Aug 2024

https://github.com/hczhai/fci-siso

State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI

fci pyscf spin-orbit-coupling

Last synced: 04 Aug 2024

https://github.com/wangenau/variational_mesh

Optimize meshes for quantum chemistry calculations.

dft pyscf python

Last synced: 04 Aug 2024