sail-sg / jax_xc
Exchange correlation functionals translated from libxc to jax
☆45Updated last month
Alternatives and similar repositories for jax_xc:
Users that are interested in jax_xc are comparing it to the libraries listed below
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆13Updated this week
- CUDA implementations of MACE models☆14Updated 3 months ago
- PySCF with auto-differentiation☆79Updated 3 weeks 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…☆54Updated 2 weeks ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆103Updated 3 weeks ago
- MESS: Modern Electronic Structure Simulations☆28Updated last month
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆99Updated last year
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 2 years ago
- Forward mode laplacian implemented in JAX tracer☆29Updated 2 months ago
- jax library for E3 Equivariant Neural Networks☆204Updated 3 months ago
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆57Updated this week
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆29Updated last week
- MESS: Modern Electronic Structure Simulations☆20Updated 7 months ago
- Calculate observables from neural network-based VMC (NN-VMC).☆15Updated 2 weeks ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆32Updated 2 months ago
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated 10 months ago
- JAX accelerated Quantum Monte Carlo☆75Updated last month
- C++/CUDA library for SO(3) equivariant operations☆23Updated last week
- Higher order equivariant graph neural networks for 3D point clouds☆36Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆110Updated 3 years ago
- ☆21Updated last year
- ☆23Updated last year
- plane wave basis set density functional thoery code☆19Updated 3 weeks ago
- A JAX library for Density Functional Theory.☆53Updated last week
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆65Updated 8 months ago
- PySCF on IPU☆42Updated last year
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- Pseudopotential converter from upf to psp8☆11Updated 2 years ago
- A fully autodifferentiable and variational HF☆41Updated 4 years ago