Elizabeth Decolvenaere
Member Of The Technical Staff at Achira
New York, New York, United States
Summary
👤
Senior🎓
Top SchoolElizabeth Decolvenaere is a hybrid research scientist and software developer with 11 years of experience building mesoscale models from ab‑initio simulation data, now serving as a Member of the Technical Staff in New York. She specializes in materials science, computational and quantum chemistry, electronic structure theory, and high‑throughput computing, and has led development of production-scale pipelines that run millions of quantum chemical calculations across heterogeneous CPU/GPU fleets. At D. E. Shaw Research she combined force-field development, machine learning, and condensed-phase quantum references to push next‑generation ML‑MM models, while mentoring junior scientists. An active open‑source contributor, she has improved visualization and band-structure plotting in the widely used pymatgen materials toolkit. Trained at Caltech (BS) and UC Santa Barbara (PhD), she brings a rare blend of deep theoretical insight and pragmatic engineering for turning ab‑initio data into scalable models and tools.
11 years of coding experience
14 years of employment as a software developer
Advanced Regents Diploma Chemistry, Advanced Regents Diploma Chemistry at Brooklyn Technical High SchoolCalifornia Institute of TechnologyDoctor of Philosophy (PhD) Chemical Engineering, Doctor of Philosophy (PhD) Chemical Engineering at UC Santa Barbara
Github Skills (4)
science10
python10
materials-informatics9
matplotlib9
Programming languages (3)
Github contributions (5)
materialsproject/pymatgen
May 2017 - May 2017
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:8 commits, 1 PR, 1 issue in 1 day
Contributions summary:Elizabeth contributed to the `pymatgen` repository by primarily modifying the `plotter.py` file, specifically focusing on band structure plotting functionality. Their commits addressed indentation issues and introduced enhancements for color differentiation in band structure plots, particularly when comparing two plots. They also merged changes from the master branch. The user's work directly improved the visualization capabilities of the materials analysis code, making it easier to interpret band structure data.
moleculespythonscienceelectronic-structurepowers
tallakahath/vimrc
Mar 2015 - Feb 2025
Contributions:40 pushes in 10 years
vimvim-pluginneovimvim-configurationvimrc-configuration
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