[NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
☆60Sep 26, 2025Updated 11 months ago
Alternatives and similar repositories for EScAIP
Users that are interested in EScAIP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 10 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 4 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 11 months ago
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- Python interface for the zeo++ package☆18Jun 25, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systems☆85Aug 7, 2026Updated 3 weeks ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆164Aug 10, 2026Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 2 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- ☆18Feb 26, 2026Updated 6 months ago
- ☆16Feb 9, 2026Updated 6 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 7 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆401Feb 19, 2026Updated 6 months ago
- ORB forcefield models from Orbital Materials☆615Aug 7, 2026Updated 3 weeks ago
- HIP: Hessians with Interatomic Potentials☆41Aug 19, 2026Updated last week
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆315Apr 13, 2026Updated 4 months ago
- Reproduction of CGCNN for predicting material properties☆28Aug 5, 2026Updated 3 weeks ago
- 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.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated last month
- ☆140May 3, 2026Updated 3 months ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆270Jul 22, 2026Updated last month
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆20Dec 4, 2025Updated 8 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆17Nov 20, 2025Updated 9 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆52May 4, 2026Updated 3 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆78Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆248Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Updated this week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆107Aug 13, 2026Updated 2 weeks ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆103Jan 7, 2026Updated 7 months ago
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year