YWolfeee / lapjax
A JAX based package designed for efficient second order operators (e.g., laplacian) computation.
☆68Updated 6 months ago
Related projects: ⓘ
- Efficient and Accurate Neural-Network Ansatz for Quantum Monte Carlo☆52Updated 4 months ago
- JAX accelerated Quantum Monte Carlo☆42Updated 2 months ago
- A JAX library for Density Functional Theory.☆39Updated 4 months 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…☆47Updated 3 months ago
- Machine learning for physicists☆104Updated last year
- Exchange correlation functionals translated from libxc to jax☆42Updated 9 months ago
- PySCF with auto-differentiation☆63Updated last week
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆27Updated 3 months ago
- Forward mode laplacian implemented in JAX tracer☆27Updated 2 months ago
- Space Group Informed Transformer for Crystalline Materials Generation☆48Updated last month
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆34Updated 2 years ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆78Updated 2 weeks ago
- ☆15Updated last week
- Mathematical Introduction to Electronic Structure Theory☆40Updated 5 years ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆37Updated 2 years ago
- ☆37Updated 8 months ago
- A library combining solid quantum Monte Carlo and neural network.☆32Updated 3 months ago
- jax library for E3 Equivariant Neural Networks☆175Updated last month
- Monte Carlo simulation on 2D XY-model☆24Updated 5 years ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆81Updated last month
- ☆68Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆59Updated 11 months ago
- Official implementation of DeepDFT model☆56Updated last year
- A minimalistic atomic Density Functional Theory (DFT) code☆116Updated this week
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆54Updated 8 months ago
- Code for 'Solving Statistical Mechanics using Variational Autoregressive Networks'.☆90Updated last month
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆72Updated 7 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆98Updated last month
- Deep neural networks for density functional theory Hamiltonian.☆217Updated 3 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆106Updated 2 years ago