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RxWhizz/readme.md

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About Me

I work at the intersection of physics simulation and machine learning building tools that predict and validate the properties of new materials before they're ever synthesised. My current focus is comparing density functional theory against ML-driven predictions for perovskite candidates, using physics-grounded corrections to close the gap between fast approximate models and expensive first-principles calculations.


Tech Stack

Languages & Core Tools

Python Bash Jupyter Git GitHub Linux VSCode

Computational Physics / DFT

GPAW ASE VASP NumPy SciPy

Data & Machine Learning

Pandas scikit--learn PyTorch OpenAI Docker


Featured Projects

PEROVOWL Corpus


Let's Connect

Email LinkedIn

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  1. PEROVOWL PEROVOWL Public

    Active-learning discovery of photovoltaic ABX₃ perovskites with physics-based screening, ML surrogates and GPAW/ASE DFT

    Python 1

  2. Corpus Corpus Public

    TEM nanoparticle metrology, dataset curation and instance-segmentation toolkit built with Electron, OpenCV and Python.

    Python 1

  3. revive-rocm-gfx803 revive-rocm-gfx803 Public

    Revive AMD Polaris/gfx803 GPUs for small FP32 AI workloads with ROCm, PyTorch, Docker, and MACE.

    Python 1