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Achievement: YOLOAchievement: Pull Sharkx2

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epatyukova/README.md

Hi!

I am an ML engineer / former polymer physicist.

Goldilocks

Developing models, a web-app and mcp-server for the prediction of the k-points density for SCF single point energy calculations with Quantum Espresso. We also did some work on LLMs, testing them for input file generation for different compounds as it is, prompting with input file schema and compound information, and fine-tuning small LLMs on input files, link.

Disorder in crystalline materials

Statistical analysis of experimental data on structural disorder in inorganic crystals. Building models taking in compound composition and predicting whether the compound is ordered/disordered, the type of disorder, and predicting for each element in the compound order/disorder state.

Hackathons LLMs for applications in material science & chemistry

2024, Encoding unstructured chemical information

2025, CLUE: Crystal Learning for Understandable Explanations

Pinned Loading

  1. stfc/goldilocks stfc/goldilocks Public

    Goldilocks is an app https://goldilocks.streamlit.app/ for generation of input file for pw.x QE calculation (ML prediction of k-points is the main feature)

    Python 1 2

  2. stfc/goldilocks_kpoints stfc/goldilocks_kpoints Public

    ML models to predict k-point distance for goldilocks project

    Jupyter Notebook 2

  3. llm2025-hackathon-CLUE llm2025-hackathon-CLUE Public

    This a repository for my hackathon project, CLUE: Crystal Learning for Understandable Explanations

    Python

  4. fedeotto/lpoolmat_llms fedeotto/lpoolmat_llms Public

    Jupyter Notebook 8 4

  5. Disorder-MC Disorder-MC Public

    Disorder paper code with updated classification of orbits and Monte Carlo entropy calculation

    Jupyter Notebook 8

  6. General-disorder-prediction General-disorder-prediction Public

    This repository contains models used to predict general disorder of compounds (ordered/disordered, binary classification)

    Jupyter Notebook