Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
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
Last synced: 04 Aug 2024
https://github.com/wangenau/variational_mesh
Optimize meshes for quantum chemistry calculations.
Last synced: 04 Aug 2024