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馃幆
Focusing
馃幆
Focusing
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@EPiCs-group @DeloneCommons @muCommons

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IvanChernyshov/README.md

I build scientific Python tools for computational chemistry, molecular thermodynamics, chemical data, and molecular/materials modeling.

Google Scholar 路 ORCID

My work focuses on turning chemically meaningful models and datasets into reusable software: data-access packages, workflow tooling, geometric infrastructure for periodic structures, and ML-ready representations for chemistry.

Open-source directions: DeloneCommons for computational geometry and periodic-structure tools; muCommons for molecular thermodynamics, chemical data, QChem workflows, and ML-ready chemistry datasets.

Areas: scientific Python 路 computational chemistry 路 cheminformatics 路 molecular thermodynamics 路 ionic liquids 路 chemical data infrastructure 路 crystallography 路 periodic graphs 路 Voronoi/Laguerre methods 路 ML for chemistry

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  1. DeloneCommons/pyvoro2 DeloneCommons/pyvoro2 Public

    Python-first 2D/3D Voronoi and power/Laguerre tessellations: unmodified Voro++ bindings for 3D, planar tools, powerfit, diagnostics, and visualization.

    Jupyter Notebook 3 1

  2. DeloneCommons/pbcgraph DeloneCommons/pbcgraph Public

    A compact Python library for translation-labeled periodic graphs on Z^d, with exact infinite-lift connectivity, SNF/torsion invariants, and instance-aware components.

    Python

  3. scan_MS_PE scan_MS_PE Public

    Computational pipeline for analysis of MS data on polyethylene decomposition

    Jupyter Notebook

  4. muCommons/ILThermoPy muCommons/ILThermoPy Public

    Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.

    Python 13 1

  5. muCommons/NistChemPy muCommons/NistChemPy Public

    Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.

    Python 57 7

  6. muCommons/NistChemData muCommons/NistChemData Public

    A repository for physico-chemical data extracted from the NIST Chemistry WebBook

    Python 19 2