相关数据集
NequIP-OAM-XL:0.1 Matbench Discovery Predictions
NequIP-OAM-XL:0.1 Matbench Discovery Predictions
DataCite Commons2025-12-01 更新110
MAISE: Construction of neural network interatomic models and evolutionary structure optimization
Module for ab initio structure evolution (MAISE) is an open-source package for materials modeling and prediction. The code’s main feature is an automated generation of neural network (NN) interatomic
Mendeley Data20
Figure_Source_Data
Source data for figures in "Learning a reactive potential for silica-water through uncertainty attribution" paper
Figshare2024-05-29 更新20
WilkinsonAFIRdb and related
Databases for all data related to the article: "Challenges for Kinetics Predictions via Neural Network Potentials: a Wilkinson’s catalyst case" Each dataset was created with ASE db, and can be explore
Zenodo2023-05-25 更新20
Simulated datasets for LUFNet-CPC2026
Links to code and LUFnet paper: 1. [LUFnet Code]( https://github.com/Gobliu/LUFNet-CPC2026.git ) 2. [Scalable neural network driven molecular dynamics simulation](https://doi.org/10.1016/j.cpc.2026.
Zenodo2026-02-06 更新20
