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Atilaac/README.md

Hi, I'm Achraf Atila

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About me: I am a staff scientist at the glass division at the Federal Institute for Materials Research and Testing (Bundesanstalt für Materialforschung und -prüfung) in Berlin, Germany. I am a computational materials scientist focusing on amorphous materials, strongly interested in the relationship between composition and the physical properties of glasses, and in building the simulation workflows that make that science possible.

I am the lead developer of amorphouspy, an open-source Python framework providing end-to-end workflows for atomistic simulations of oxide glasses. It covers the full pipeline from generating initial structural models through running molecular dynamics simulations with LAMMPS to computing material properties and performing detailed structural analysis. Collaborators in this project are from Schott AG and the Max-Planck-Institute for Sustainable Materials.

Research interests: My research interests lie at the intersection of materials science and physics. Generally, I am interested in using atomistic simulations and data analysis tools to study and understand the behavior of materials under different conditions.

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  1. SiO2_topology SiO2_topology Public

    example input scripts for generation of glass using LAMMPS and notebooks for persistent homology analysis

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  2. amorphouspy_meltquench amorphouspy_meltquench Public

    Minimal melt-quench workflow for generating silica glass structures with amorphouspy and LAMMPS.

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  3. amorphouspy_structural_analysis amorphouspy_structural_analysis Public

    Structure analysis of oxide glasses using amorphouspy

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  4. Atilaac Atilaac Public

  5. Atilaac.github.io Atilaac.github.io Public template

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  6. pyiron_lammps pyiron_lammps Public

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    Parser for LAMMPS input and output files.

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