AIMNet2: Fast, accurate and transferable neural network interatomic potential
☆18Oct 17, 2024Updated last year
Alternatives and similar repositories for aimnet2
Users that are interested in aimnet2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated last month
- ☆39Apr 21, 2026Updated last month
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 3 months ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- 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.
- ☆67May 4, 2026Updated 3 weeks ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- JIT-compiled GPU kernels for quantum chemistry☆33Jan 30, 2026Updated 3 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆159Mar 25, 2026Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 months ago
- MACE-OFF23 models☆69Jan 29, 2025Updated 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.
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆215Apr 17, 2026Updated last month
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 7 months ago
- eXtended Equivairant Graph Neural Network☆15Jul 23, 2025Updated 10 months ago
- High level API for using machine learning models in OpenMM simulations☆166Apr 28, 2026Updated 3 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 9 months ago
- 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.
- ML potentials via transfer learning☆26May 12, 2026Updated 2 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33May 18, 2026Updated last week
- ☆23Jan 5, 2026Updated 4 months ago
- python library for atomistic machine learning☆97Updated this week
- MLP training for molecular systems☆59May 1, 2026Updated 3 weeks ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 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.
- PyChem-Pro: a molecular viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, and …☆138May 17, 2026Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆153Mar 28, 2026Updated last month
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 6 months ago
- Infrastructure to implement and train NNPs☆25May 19, 2026Updated last week
- p-IgGen: A Generative Paired Antibody Language Model☆13May 6, 2025Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago