Particle-mesh based calculations of long-range interactions in JAX
☆32Nov 6, 2026Updated this week
Alternatives and similar repositories for jax-pme
Users that are interested in jax-pme are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 3 months ago
- jax/flax training infrastructure☆16Updated this week
- tools for graph-based machine-learning potentials in jax☆28Apr 9, 2024Updated 2 years ago
- Universal PET models in JAX☆12Updated this week
- Compute neighbor lists for atomistic systems☆89Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆110Nov 2, 2026Updated last week
- OpenMM plugin for running JAX force fields through JaxForce☆16Aug 10, 2026Updated 3 months ago
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated last month
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆128Oct 20, 2026Updated 3 weeks ago
- Tensor Atomic/Edge Cluster Expansion☆76Updated this week
- Public releases of the msmJAX fast electrostatics code☆13Mar 26, 2026Updated 7 months ago
- Training Neural Network potentials through customizable routines in JAX.☆74Oct 23, 2026Updated 2 weeks ago
- Custom trained GRACE-OFFF models☆12Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆84Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Mandala is an E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance based …☆12Updated this week
- ☆62Oct 28, 2026Updated last week
- Enhanced sampling in the representation space of atomistic neural networks.☆17Nov 2, 2026Updated last week
- A flexible and performant framework for training machine learning potentials.☆39Nov 2, 2026Updated last week
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- A python package for the prediction of chemical shieldings of organic solids and beyond.☆23Sep 30, 2026Updated last month
- ☆64Oct 29, 2026Updated last week
- ☆24Mar 18, 2024Updated 2 years ago
- ☆10Sep 19, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- 基于python的PLUMED的可视化界面开发☆14Jan 8, 2025Updated last year
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆20Jan 6, 2026Updated 10 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆57Updated this week
- Code for the paper "Algorithmic differentiation for plane-wave DFT"☆11Mar 4, 2026Updated 8 months ago
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 4 months ago
- Many-body dispersion library☆13Sep 16, 2026Updated last month
- Calculation of Wigner symbols and related constants☆14Jul 27, 2026Updated 3 months ago
- ☆50Mar 27, 2026Updated 7 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆52May 4, 2026Updated 6 months ago
- Atomistic machine learning models you can use everywhere for everything☆52Updated this week
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆252Updated this week
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆108Jan 28, 2026Updated 9 months ago
- Collection of Quantum Mechanical Dataset Relevant for Biomolecules☆12Oct 16, 2026Updated 3 weeks ago
- ☆142May 3, 2026Updated 6 months ago
Are these results useful?