• Github repository: https://github.com/isayevlab/aimnetcentral/
• Documentation https://isayevlab.github.io/aimnetcentral/

AIMNet2 : ML interatomic potential for fast and accurate atomistic simulations

Key Features

• Accurate and Versatile: AIMNet2 excels at modeling neutral, charged, organic, and elemental-organic systems.
• Flexible Interfaces: Use AIMNet2 through convenient calculators for popular simulation packages like ASE and PySisyphus.
• Flexible Long-Range Interactions: Optionally employ the Dumped-Shifted Force (DSF) or Ewald summation Coulomb models for accurate calculations in large or periodic systems.

Installation

1. Install PyTorch version for your CUDA archirecture

• CUDA 12.6

  pip install torch --index-url https://download.pytorch.org/whl/cu126

• CUDA 11.8

  pip install torch --index-url https://download.pytorch.org/whl/cu118

• CPU only

  pip install torch

2. Istall AIMNet2 code

   pip install git+https://github.com/isayevlab/aimnetcentral.git