Robust NN MD simulator
☆21Aug 3, 2023Updated 2 years ago
Alternatives and similar repositories for allegro-legato
Users that are interested in allegro-legato are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆35Feb 12, 2025Updated last year
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆493May 29, 2026Updated last month
- ☆13May 28, 2026Updated last month
- Semi-supervised learning code + CAVD + BVSE + QE-NEB for identifying prospective ion conductors☆15Sep 24, 2022Updated 3 years 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 2023] Training and simulating MD with ML force fields☆114Oct 30, 2024Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆17Jul 3, 2025Updated last year
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ☆13Jan 10, 2023Updated 3 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 2 months ago
- ☆15Jan 30, 2022Updated 4 years ago
- Steerable E(3) GNN in jax☆24Oct 1, 2023Updated 2 years ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jul 14, 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.
- Diffusion models for disordered materials☆21Nov 18, 2025Updated 8 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆47Jul 13, 2026Updated last week
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- Crystal graph attention neural networks for materials prediction☆31Jul 18, 2023Updated 3 years ago
- Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.☆18Jan 3, 2025Updated last year
- Framework to evaluate UMLFFs on experimental data☆15Jul 12, 2026Updated last week
- ☆33Feb 9, 2026Updated 5 months ago
- Computing representations for atomistic machine learning☆82Jun 25, 2026Updated 3 weeks 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
- 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.
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months ago
- ☆38Jan 31, 2022Updated 4 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- Fast, approximate math functions for numpy (log, exp, sin, cos)☆17Dec 27, 2021Updated 4 years ago
- Molecular mechanics systems and simulation data☆21Jun 3, 2024Updated 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.
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated last week
- A machine learning model for the prediction of charge density.☆14Aug 24, 2024Updated last year
- Enhanced sampling in the representation space of atomistic neural networks.☆15Jul 13, 2026Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆105Apr 25, 2026Updated 2 months ago
- Builder for molecular systems☆17Feb 3, 2026Updated 5 months ago
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆18Sep 10, 2017Updated 8 years ago