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 2 months ago
- ☆44Jun 9, 2026Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated 2 weeks ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 3 weeks ago
- Automated Complex Generator☆13Dec 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.
- ☆69May 4, 2026Updated 2 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- JIT-compiled GPU kernels for quantum chemistry☆35Jan 30, 2026Updated 5 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 9 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆162Mar 25, 2026Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 4 months ago
- MACE-OFF23 models☆74Jan 29, 2025Updated last year
- 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.
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆223Apr 17, 2026Updated 2 months ago
- OMNI-P2x: A universal neural network potential for excited states☆15Mar 19, 2026Updated 3 months ago
- 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 9 months ago
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated 11 months ago
- Diffusion models for disordered materials☆20Nov 18, 2025Updated 7 months ago
- High level API for using machine learning models in OpenMM simulations☆175Updated this week
- 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.
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 10 months ago
- ☆24Jan 5, 2026Updated 6 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Jun 3, 2026Updated last month
- ML potentials via transfer learning☆29Jun 25, 2026Updated last week
- python library for atomistic machine learning☆98Jun 24, 2026Updated last week
- MLP training for molecular systems☆60May 1, 2026Updated 2 months 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
- 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.
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆165Jun 24, 2026Updated last week
- Alchemical machine learning interatomic potentials☆36Nov 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…☆25Nov 6, 2025Updated 8 months ago
- p-IgGen: A Generative Paired Antibody Language Model☆13May 6, 2025Updated last year
- Infrastructure to implement and train NNPs☆28Jun 17, 2026Updated 2 weeks ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆25Sep 5, 2025Updated 10 months ago