Issues

• Deploy agent

  ddmms/LLM-DFT-input-generation#15 · Filter by author epatyukova opened on Nov 27, 2024

• Add the opportunity for agent to run convergence scripts in case when user wants to varify predictions of ML models

  ddmms/LLM-DFT-input-generation#14 · Filter by author epatyukova opened on Nov 19, 2024

• Train ALLIGN model (and other models) to predict e_cutoff (using jarvis data for now)

  ddmms/LLM-DFT-input-generation#13 · Filter by author epatyukova opened on Nov 19, 2024
  

• Train ALIGNN model (and other models) to predict k-density (using jarvis data for now)

  ddmms/LLM-DFT-input-generation#12 · Filter by author epatyukova opened on Nov 19, 2024
  

• Train ALIGNN model (and other models) to predict magnetic/non-magentic

  ddmms/LLM-DFT-input-generation#11 · Filter by author epatyukova opened on Nov 19, 2024
  

• Train ALIGNN model to predict metal/non-metal

  ddmms/LLM-DFT-input-generation#9 · Filter by author epatyukova opened on Nov 19, 2024
  

• Create a tool to verify correctness of QE input files

  ddmms/LLM-DFT-input-generation#3 · Filter by author epatyukova opened on Oct 3, 2024