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kuipers_BA_EEMCS.pdf
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🔗 Source: essay.utwente.nl
📊 Size: 1.91 MB
📄 Pages: 42 pages
⬇️ Downloads: 31

Summary

This thesis presents a method to train High-Dimensional Neural Network Potentials (HDNNPs) on small training sets using On-The-Fly Machine Learning Force Fields, reducing computation time. The method is applied to diamond and lithium nitride, with the HDNNP working well for diamond but failing to capture lithium diffusion in lithium nitride above its superionic phase transition. Promising improvements are suggested to correctly describe superionic lithium nitride with a reduced training set.

Description

This thesis presents a method to train High-Dimensional Neural Network Potentials (HDNNPs) on small training sets using On-The-Fly Machine Learning Force...

Technical Information

  • File Format: PDF
  • File Size: 1.91 MB
  • Pages: 42
  • Language: EN
  • Total Downloads: 31
  • Last Updated: 1 month ago

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