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  2. Supports Gaussian calculation input and data management Supports machine learning preparation AutoMO (HPC Systems Co., Ltd.)
Supports Gaussian calculation input and data management Supports machine learning preparation AutoMO-AutoMO
Supports Gaussian calculation input and data management Supports machine learning preparation AutoMO-HPC Systems Co., Ltd.

Supports Gaussian calculation input and data management Supports machine learning preparation AutoMO
HPC Systems Co., Ltd.

About This Product

■Product overview

Calculate with Gaussian from the molecular structure and obtain physical property values. It's easy to write in one line, but there are many challenges. Additionally, all steps require knowledge of computational chemistry software. It takes a lot of effort each time to calculate even a single molecule, so calculating a large number of molecules for machine learning becomes an enormous amount of work. And we need to prepare a system to organize the results. AutoMO is a calculation support tool to solve such problems.

■AutoMO functions

・Calculation begins by selecting the structure file created with general software and the physical properties you want to calculate. - You can input the structure on the browser even if you do not have a structure file. - Calculation conditions can be managed in detail. -You can check the status of the job. - Calculation results can be compiled into a list and downloaded as a CSV or Excel file. - Physical properties that were not planned can be additionally calculated later with the touch of a button. ・You can visually confirm calculations using graphs. ・Conformation search is also possible. - Calculation results can be used for subsequent machine learning.

  • Product

    Supports Gaussian calculation input and data management Supports machine learning preparation AutoMO

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1 Models of Supports Gaussian calculation input and data management Supports machine learning preparation AutoMO

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AutoMO

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HPC Systems Co., Ltd.

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