ALIGNN: Atomistic Line Graph Neural Network

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. W

NIST Chemistry WebBook2025-11-25 更新110

Dataset and process scripts for "A Graph Neural Network for the Era of Large Atomistic Models"

This directory contains:1. data: 1.1 Force-Field-Task-Datasets: 12 force field prediction datasets for zero-shot test, see `data/Force-Field-Task-Datasets/README` for details. 1.2 Single-Task-

Zenodo2025-08-11 更新00

Pretrained atomistic neural networks

Pretrained models for the work "Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations". There is one model for each split strategy and core AtNN (SchNet,

DataCite Commons2023-06-27 更新50