[NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
☆60Sep 26, 2025Updated 7 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☆73Feb 21, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆46Oct 17, 2025Updated 6 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- 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.
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆141Apr 15, 2026Updated 2 weeks ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆75Apr 5, 2026Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Python interface for the zeo++ package☆18Aug 15, 2025Updated 8 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- Compute neighbor lists for atomistic systems☆78Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆145Apr 23, 2026Updated last week
- ORB forcefield models from Orbital Materials☆571Mar 18, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆102Jan 28, 2026Updated 3 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.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆243Apr 19, 2026Updated last week
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆48Updated this week
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆42Feb 11, 2025Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆149Mar 28, 2026Updated last month
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆303Apr 13, 2026Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Apr 23, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆379Feb 19, 2026Updated 2 months 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☆46Feb 25, 2026Updated 2 months ago
- Reproduction of CGCNN for predicting material properties☆27Apr 6, 2026Updated 3 weeks ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆103Mar 11, 2026Updated last month
- ☆126Apr 18, 2026Updated last week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Updated this week
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- 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.
- ☆46Dec 8, 2024Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆24Apr 21, 2026Updated last week
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 2 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Apr 15, 2026Updated 2 weeks ago