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Updated: Sep 15, 2026
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
AutoMulti: An Integrated Graphical Platform for Computational Chemistry Analysis and Molecular Data Generation
Yubang Liu1, Jiaxin Lin1, Chuanyi Xiong1
1School of Materials Science and Engineering, PCFM Lab, The Key Laboratory of Low-Carbon Chemistry & Energy Conservation of Guangdong Province, Sun Yat-Sen University, Guangzhou510275, China.
Abstract:
Computational chemistry supports molecular interpretation and the generation of reusable data sets for statistical modeling and machine learning. However, molecular construction, quantum-chemical input preparation, result analysis, reference-data retrieval, and descriptor generation are often handled by separate programs and assembled manually. AutoMulti is a graphical platform that connects these operations in one desktop environment. In a diimine-Ni catalyst case study, AutoMulti was used for catalyst enumeration, batch GFN2-xTB calculations, QM-feature and descriptor extraction, and structured data export. The exported data set was subsequently analyzed in an independent graph neural network (GNN) workflow, which reproduced the GFN2-xTB-derived IM/TS energy-difference labels.
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