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Deploy agent

Status: Open.

#15 In ddmms/LLM-DFT-input-generation;

· 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

Status: Open.

#14 In ddmms/LLM-DFT-input-generation;

· epatyukova opened on Nov 19, 2024

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

Status: Open.

#13 In ddmms/LLM-DFT-input-generation;

· epatyukova opened on Nov 19, 2024

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

Status: Open.

#12 In ddmms/LLM-DFT-input-generation;

· epatyukova opened on Nov 19, 2024

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

Status: Open.

#11 In ddmms/LLM-DFT-input-generation;

· epatyukova opened on Nov 19, 2024

Train ALIGNN model to predict metal/non-metal

Status: Open.

#9 In ddmms/LLM-DFT-input-generation;

· epatyukova opened on Nov 19, 2024

Create a tool to verify correctness of QE input files

Status: Open.

#3 In ddmms/LLM-DFT-input-generation;

· epatyukova opened on Oct 3, 2024