Published December 1, 2023 | Version v1
Dataset Open

Dataset for "Mo-Si alloys studied by atomistic computer simulations using a novel machine-learning interatomic potential: Thermodynamics and interface phenomena"

Creators

  • 1. ROR icon Technical University of Darmstadt
  • 2. TU Darmstadt
  • 3. Technische Universität Darmstadt

Description

This dataset was used to fit a general purpose machine-learning interatomic potential for Mo-Si alloys based on the Atomic Cluster Expansion (ACE) formalism. It supports the paper "Mo-Si alloys studied by atomistic computer simulations using a novel machine-learning interatomic potential: Thermodynamics and interface phenomena".

Notes (English)

The research was supported by the German Research Foundation (DFG) through GRK2561, project number 413956820. We gratefully acknowledge computing time provided by the high performance computer Lichtenberg at the NHR Center at TU Darmstadt.

Files

Files (66.9 MB)

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md5:c641c388ddefa068443cef43b294219c
490.9 kB Download
md5:af267f2ae3816f12ee13f3fef3de0bcc
196.9 kB Download
md5:dc02bf1111bdb3029890c14cd289464a
2.1 kB Download
md5:3fa45af442328b9111415fa62b5845c7
8.9 MB Download
md5:f8c7f88ca940c7764529c0846ecb902d
57.3 MB Download