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This chapter investigates the coding ability of GPT-4 in the generation of pristine single crystals (Face Centered Cubic (FCC), Body-Centered Cubic (BCC), and Hexagonal Close Packed (HCP)) structures on the atomic scale in arbitrary orientation with respect to a Euclidean reference frame. Beyond, the code enables the insertion of edge and screw dislocations into FCC pristine crystals. The generated crystals in atomic resolution can be used in Molecular Dynamics (MD) or Molecular Statics (MS) simulations. The resultant code is checked for correctness and analyzed to gain deeper insights into GPT-4’s behavior. Furthermore, the ability of GPT-4 to incorporate human feedback is also examined by providing corrections to the generated code during the evaluation process.

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Generation of Atomic Scale Single Crystals

  • 章节

  • 发表日期：

    2025年

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  • Pradeep Periyasamy,
  • Bernhard Eidel

摘要

This chapter investigates the coding ability of GPT-4 in the generation of pristine single crystals (Face Centered Cubic (FCC), Body-Centered Cubic (BCC), and Hexagonal Close Packed (HCP)) structures on the atomic scale in arbitrary orientation with respect to a Euclidean reference frame. Beyond, the code enables the insertion of edge and screw dislocations into FCC pristine crystals. The generated crystals in atomic resolution can be used in Molecular Dynamics (MD) or Molecular Statics (MS) simulations. The resultant code is checked for correctness and analyzed to gain deeper insights into GPT-4’s behavior. Furthermore, the ability of GPT-4 to incorporate human feedback is also examined by providing corrections to the generated code during the evaluation process.