sail-sg / jrystalLinks
A JAX-based Differentiable Density Functional Theory Framework for Materials
☆35Updated this week
Alternatives and similar repositories for jrystal
Users that are interested in jrystal are comparing it to the libraries listed below
Sorting:
- ☆23Updated last year
- Compute neighbor lists for atomistic systems☆60Updated this week
- Pretrained model for molecular wavefunctions☆42Updated 2 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Computing representations for atomistic machine learning☆73Updated this week
- CUDA implementations of MACE models☆15Updated last month
- ☆22Updated 5 months ago
- Equivariant machine learning interatomic potentials in JAX.☆75Updated this week
- ☆21Updated last year
- MESS: Modern Electronic Structure Simulations☆38Updated 2 weeks ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆44Updated last week
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆105Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- ☆26Updated last month
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 3 years ago
- PySCF with auto-differentiation☆87Updated last week
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated last week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆86Updated last month
- Nomalizing flows for orbita-free DFT☆11Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 2 weeks ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆12Updated last week
- Exchange correlation functionals translated from libxc to jax☆45Updated 6 months ago
- Training Neural Network potentials through customizable routines in JAX.☆51Updated 2 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…☆59Updated 5 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 7 months ago
- python workflow toolkit☆43Updated last month
- Training and evaluating machine learning models for atomistic systems.☆43Updated this week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆115Updated 3 years ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆84Updated 10 months ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆29Updated 4 months ago