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Achievements

Achievement: Pair Extraordinairex3Achievement: QuickdrawAchievement: YOLOAchievement: Pull Sharkx3Achievement: StarstruckAchievement: Arctic Code Vault Contributor

Achievements

Achievement: Pair Extraordinairex3Achievement: QuickdrawAchievement: YOLOAchievement: Pull Sharkx3Achievement: StarstruckAchievement: Arctic Code Vault Contributor

Organizations

@openjournals @pyiron @eisenforschung @ICAMS @pyscal @pyiron-workshop

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srmnitc/README.md

Hi, I'm Sarath

My research focuses on the calculation of thermodynamic quantities such as free energies and phase diagrams using atomistic simulations and machine learning interatomic potentials (MLIPs), in particular the Atomic Cluster Expansion (ACE) and the deep-learning-based Graph Atomic Cluster Expansion (GRACE).

I also work on data infrastructure for materials science, including ontologies and knowledge graphs of simulation data, as part of the NFDI-MatWerk consortium. I am passionate about open-source software and serve as a topical editor for the Journal of Open Source Software.

Group github | personal webpage

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  1. pyscal/pyscal pyscal/pyscal Public

    Python library written in C++ for calculation of local atomic structural environment

    C++ 70 16

  2. ICAMS/calphy ICAMS/calphy Public

    A Python library and command line interface for automated free energy calculations

    Python 94 33

  3. pyiron/pylammpsmpi pyiron/pylammpsmpi Public

    Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib

    Python 38 6

  4. ICAMS/lammps-user-pace ICAMS/lammps-user-pace Public

    C++ 33 16

  5. pyscal/pyscal3 pyscal/pyscal3 Public

    More efficient and faster version of pyscal

    C++ 31 4

  6. pyscal/atomRDF pyscal/atomRDF Public

    atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).

    Jupyter Notebook 14 1