Publication

Accompanying dataset for the paper: "AutoPot: Automated and massively parallelized construction of Machine-Learning Potentials"

2026

Abstract

Contributions Max Hodapp did contribute to the convertion of existing MLIP trainings into a Motoko workflow. This led to the Autopot repository. Guillaume Anciaux did the code architecture conception of Motoko workflow manager, built upon Blackdynamite, a parametric study helper.

Funding sources Max Hodapp gratefully acknowledges the financial support by the Austrian Federal Ministry for Labour and Economy and the National Foundation for Research, Technology and Development and the Christian Doppler Research Association.

Data structure and information The directory data contains the resulting MLIP presented in the paper for MoTa and W cases, as well as the full execution result for the unary example which is part of the autopot package.

Official source

https://infoscience.epfl.ch/entities/publication/812c89c5-6408-40c4-b432-5e950214a351

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2026

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/812c89c5-6408-40c4-b432-5e950214a351

About this result

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Accompanying dataset for the paper: "AutoPot: Automated and massively parallelized construction of Machine-Learning Potentials"

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