A flexible and performant framework for training machine learning potentials.
☆37Aug 31, 2026Updated last week
Alternatives and similar repositories for apax
Users that are interested in apax are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine Learned Interatomic Potential Tools☆25Aug 31, 2026Updated last week
- Enhanced sampling in the representation space of atomistic neural networks.☆17Aug 31, 2026Updated last week
- Analyse molecular dynamics simulations of interfacial and confined systems.☆17Aug 4, 2026Updated last month
- More efficient and faster version of pyscal☆31May 1, 2026Updated 4 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆107Jan 28, 2026Updated 7 months 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.
- ☆15Feb 17, 2025Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆78Updated this week
- tools for graph-based machine-learning potentials in jax☆27Apr 9, 2024Updated 2 years ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 5 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆106Jul 2, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systems☆85Updated this week
- ☆140May 3, 2026Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆129Jul 13, 2026Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Aug 28, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Particle-mesh based calculations of long-range interactions in JAX☆30Aug 9, 2026Updated 3 weeks ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 4 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- Implementation of the Euclidean fast attention (EFA) algorithm☆103Jan 7, 2026Updated 8 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆81Aug 3, 2026Updated last month
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆55Sep 1, 2026Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Fast, hackable neural-network force fields and molecular dynamics in JAX.☆47Jul 25, 2026Updated last month
- Universal machine-learning models for advanced atomistic simulations☆232Sep 1, 2026Updated last week
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆231Apr 17, 2026Updated 4 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆27Apr 17, 2025Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Updated this week
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆126Jul 30, 2026Updated last month
- Tensor Atomic/Edge Cluster Expansion☆64Updated this week
- ☆24Mar 18, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Reciprocal Space Attention (RSA) for Learning Long-Range Interactions☆17Nov 7, 2025Updated 10 months ago
- ☆17Apr 22, 2025Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- Tools for machine learnt interatomic potentials☆51Aug 26, 2026Updated last week
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆52Apr 20, 2026Updated 4 months ago
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆35Dec 23, 2025Updated 8 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 6 months ago