sail-sg / jax_xcLinks
Exchange correlation functionals translated from libxc to jax
☆48Updated 9 months ago
Alternatives and similar repositories for jax_xc
Users that are interested in jax_xc are comparing it to the libraries listed below
Sorting:
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆42Updated this week
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆109Updated last year
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆43Updated 3 years ago
- PySCF with auto-differentiation☆91Updated last week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆63Updated 8 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆31Updated last year
- Calculate observables from neural network-based VMC (NN-VMC).☆17Updated 8 months ago
- Equivariant machine learning interatomic potentials in JAX.☆81Updated this week
- CUDA implementations of MACE models☆20Updated 4 months ago
- ☆22Updated 8 months ago
- jax library for E3 Equivariant Neural Networks☆221Updated 4 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.