v0.1.0

Initial release of AIMNet2 MPIP, including model code and pre-trained weights.

Features

• AIMNet2 model architecture and training code
• Core calculator with automatic dense/sparse mode selection
• ASE and PySisyphus integrations
• Long-range Coulomb (Simple, DSF, Ewald) and DFT-D3 dispersion
• Periodic boundary conditions with stress tensor
• GPU acceleration via NVIDIA Warp kernels

Pre-trained Models

• aimnet2 - AIMNet2 wB97M-D3 (default)
• aimnet2_b973c - AIMNet2 B97-3c
• aimnet2_2025 - AIMNet2 B97-3c with improved intermolecular interactions
• aimnet2nse - AIMNet2-NSE for open-shell chemistry
• aimnet2pd - AIMNet2-Pd for palladium-containing systems

Installation

pip install aimnet