ACEsuit / mace-jaxLinks
Equivariant machine learning interatomic potentials in JAX.
☆72Updated last month
Alternatives and similar repositories for mace-jax
Users that are interested in mace-jax are comparing it to the libraries listed below
Sorting:
- Higher order equivariant graph neural networks for 3D point clouds☆39Updated last year
- MESS: Modern Electronic Structure Simulations☆30Updated 2 months ago
- ☆23Updated last year
- ☆21Updated 3 weeks ago
- ☆18Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆27Updated 2 weeks ago
- Official implementation of DeepDFT model☆76Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated 8 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Computing representations for atomistic machine learning☆71Updated last week
- Compute neighbor lists for atomistic systems☆53Updated 2 weeks ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- CUDA implementations of MACE models☆15Updated 4 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆47Updated last year
- Higher-order equivariant neural networks for charge density prediction in materials☆57Updated 3 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated 2 weeks ago
- python workflow toolkit☆39Updated 3 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- ☆57Updated 2 weeks ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆111Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 7 months ago
- Build neural networks for machine learning force fields with JAX☆119Updated 3 weeks ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Repository of Quantum Datasets Publicly Available☆48Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆91Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago