sail-sg / jax_xcLinks
Exchange correlation functionals translated from libxc to jax
☆46Updated 8 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☆41Updated last week
- 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 7 months ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆108Updated last year
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆43Updated 3 years ago
- Calculate observables from neural network-based VMC (NN-VMC).☆17Updated 7 months ago
- PySCF with auto-differentiation☆89Updated last week
- CUDA implementations of MACE models☆20Updated 3 months ago
- plane wave basis set density functional thoery code☆19Updated 6 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- A JAX library for Density Functional Theory.☆54Updated 2 weeks ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆33Updated 2 weeks ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆109Updated 8 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- PySCF on IPU☆44Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆80Updated 2 weeks ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆99Updated 3 weeks ago
- Pretrained model for molecular wavefunctions☆49Updated 4 months ago
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆31Updated last year
- C++/CUDA library for SO(3) equivariant operations☆25Updated last month
- ☆22Updated 7 months ago
- ☆23Updated 2 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆90Updated this week
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆52Updated 3 weeks ago
- jax library for E3 Equivariant Neural Networks☆220Updated 3 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆40Updated 9 months ago
- MESS: Modern Electronic Structure Simulations☆43Updated 2 months ago
- Compute neighbor lists for atomistic systems☆68Updated last month
- Computing representations for atomistic machine learning☆74Updated this week
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆97Updated 2 months ago