Andrey Sobolev
Software Scientist at Molecular Simulations from First Principles e.V.
Berlin, Germany
Summary
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Senior🎓
Top SchoolAndrey Sobolev is a Software Scientist based in Berlin with 13 years of experience blending expert-level physics and computational materials science with production-grade Python engineering. He holds a PhD in Computational Materials Science and has transitioned from academia—over a decade as an associate professor—to industry roles building developer-facing tools and platforms. At Materials Project-related ecosystems he contributed backend enhancements to pymatgen that improved FHI-aims interoperability, adding MD input generation, species handling, and charged-structure support for a widely used open-source materials library. As a senior engineer and now scientist at a molecular simulation organization, he pairs deep domain knowledge with practical software delivery to bridge electronic-structure codes and data-driven workflows. Colleagues rely on him for tackling complex simulation I/O and tooling challenges that most engineers without a physics background cannot easily resolve.
13 years of coding experience
17 years of employment as a software developer
Candidate of Sciences (PhD), Candidate of Sciences (PhD) at Южно-Уральский Государственный Университет (ЮУрГУ)
Russian, English, German
Stackoverflow
12,523reputation
1.6mreached
146answers
4questions
jupyter-notebook
top-5%
matplotlib
top-1%
scipy
top-5%
plot
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python
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numpy
top-5%
Github Skills (20)
python10
matplotlib10
plot10
pymatgen10
science10
scipy9
pandas9
seaborn9
datetime9
numpy9
materials-informatics9
wxpython9
jupyter-notebook9
e-mail6
error-handling6
Programming languages (7)
Github contributions (5)
materialsproject/pymatgen
May 2016 - Nov 2024
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Role in this project:
Back-end Developer
Back-end DeveloperContributions:4 PRs, 4 comments in 8 years 7 months
Contributions summary:Andrey focused on enhancing the FHI-aims input and output capabilities within the pymatgen library. Their contributions include implementing a species file class for FHI-aims calculations, integrating molecular dynamics (MD) input sets and generators, and adding support for Pymatgen's Species objects. Furthermore, they addressed geometry input file generation and incorporated the use of structure charges. The user's work improved the library's ability to interact with the FHI-aims software for materials simulations.
pymatgenpythonsciencematerials-sciencematerials-informatics
tilde-lab/docker-aiida-crystal
Dec 2018 - Jul 2020
A docker-compose multicontainer AiiDA setup for CRYSTAL17 code (inspired by docker-aiida-qepw).
Contributions:4 releases, 1 PR, 20 pushes in 1 year 7 months
nginxaiidadockercomposedocker-compose
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