AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
☆72Mar 1, 2026Updated 3 weeks ago
Alternatives and similar repositories for aimnetcentral
Users that are interested in aimnetcentral are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆166Sep 11, 2024Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆30Feb 18, 2026Updated last month
- MACE-OFF23 models☆60Jan 29, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated 3 weeks ago
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated 3 weeks ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 5 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 11 months ago
- ☆122Feb 10, 2026Updated last month
- byteff source code☆79Feb 26, 2025Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- ☆16Jun 24, 2024Updated last year
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- fastsolv python package, website, and paper code☆40Aug 27, 2025Updated 6 months ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated 2 weeks ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆34Updated this week
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆17Nov 7, 2024Updated last year
- MACE foundation models (MP, OMAT, mh-1)☆214Feb 23, 2026Updated last month
- MOPAC wrapper providing the PM6-ML correction☆22Jul 4, 2025Updated 8 months ago
- Mindless molecule generator in a Python package.☆40Jan 22, 2026Updated 2 months ago
- MLP training for molecular systems☆57Mar 10, 2026Updated last week
- Tools for machine learnt interatomic potentials☆44Updated this week
- Create atomistic structures with ASE, rdkit and packmol☆24Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆203Feb 16, 2026Updated last month
- ☆22Mar 18, 2024Updated 2 years ago
- ML potentials via transfer learning☆26Mar 13, 2026Updated last week
- Optimize classical force field parameters against reference data☆10Mar 13, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Jan 28, 2026Updated last month
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆96Mar 16, 2026Updated last week
- Machine Learned Interatomic Potential Tools☆24Updated this week
- Run OpenMM with forces provided by any Python program☆39Dec 25, 2024Updated last year
- ☆24Nov 1, 2024Updated last year
- AI-enhanced computational chemistry☆137Mar 9, 2026Updated 2 weeks ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year
- Repository for the code and documentation of EveRplot☆13Jul 20, 2023Updated 2 years ago
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last month
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- Computational Chemistry☆26Jul 11, 2025Updated 8 months ago