[NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
☆60Sep 26, 2025Updated last year
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☆78Feb 21, 2025Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆42Dec 17, 2024Updated last year
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- Implementation of the Euclidean fast attention (EFA) algorithm☆106Jan 7, 2026Updated 9 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated 2 years ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆22Dec 4, 2025Updated 10 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆172Updated this week
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆80Apr 5, 2026Updated 6 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆18Feb 24, 2026Updated 8 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 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
- 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.
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆99Sep 20, 2025Updated last year
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- Compute neighbor lists for atomistic systems☆88Oct 22, 2026Updated last week
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆323Apr 13, 2026Updated 6 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated 2 months ago
- ORB forcefield models from Orbital Materials☆624Sep 26, 2026Updated last month
- Pure C implementation of e3nn☆26Mar 17, 2025Updated last year
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆20Oct 7, 2026Updated 3 weeks ago
- Official implementation of DeepDFT model☆91Feb 28, 2023Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆82Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆257Oct 19, 2026Updated last week
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 4 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆413Sep 15, 2026Updated last month
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated 5 months ago
- Robust machine learning interatomic potentials (MLIPs) that achieve accuracy comparable to the ωB97X-D3BJ/def2-TZVPP quantum mechanical m…☆11Jun 9, 2026Updated 4 months ago
- ☆22Oct 13, 2026Updated 2 weeks ago
- ☆141May 3, 2026Updated 5 months ago
- 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.
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆18Nov 20, 2025Updated 11 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 4 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆187Sep 2, 2026Updated last month
- HIP: Hessians with Interatomic Potentials☆53Sep 8, 2026Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Updated this week
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆110Updated this week