[NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
☆60Sep 26, 2025Updated 9 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 4 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆97Sep 20, 2025Updated 10 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Python interface for the zeo++ package☆18Jun 25, 2026Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆83Jul 9, 2026Updated last week
- ORB forcefield models from Orbital Materials☆605Jul 9, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆260Jul 12, 2026Updated last week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆161Updated this week
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated last month
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- ☆18Feb 26, 2026Updated 4 months ago
- ☆16Feb 9, 2026Updated 5 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆393Feb 19, 2026Updated 5 months ago
- HIP: Hessians with Interatomic Potentials☆39Jun 23, 2026Updated 3 weeks ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆311Apr 13, 2026Updated 3 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.
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆240Updated this week
- Reproduction of CGCNN for predicting material properties☆27Jul 7, 2026Updated 2 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated 2 weeks ago
- ☆137May 3, 2026Updated 2 months ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53May 4, 2026Updated 2 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆75Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- 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.
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 4 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆105Jul 10, 2026Updated last week
- Implementation of the Euclidean fast attention (EFA) algorithm☆101Jan 7, 2026Updated 6 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year
- ☆45Dec 8, 2024Updated last year
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago