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Post 6: Bond Length, Coordination Number, and the Metal-Insulator Transition
The previous post mapped Δ and d-electron count onto expected band gap regimes. But Δ itself is derived from bond length — and bond length isn't …
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Post 5: Crystal Field Splitting and Band Gaps in 3d Transition Metal Chalcogenides
With the descriptor set in place, this is the first real correlation post: does crystal field splitting Δ, combined with d-electron count, actually p…
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Post 4: Physics-Informed Descriptors: The Features I Chose and Why
The unified table now has raw fields: lattice parameters, bond lengths, bond angles, d-electron count, the property block, provenance. None of that…
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Post 3: My Materials Project + Paper-Mining Pipeline: Architecture Notes
With the dataset schema fixed — one row per (compound, source) pair, structural descriptors plus property block plus provenance — the next question…
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Post 2: Building My First Compound Dataset: From Papers to Pandas
Once I'd decided to add a data-driven layer to my DFT work, the first practical question was: what does my dataset actually look like? Not in the…
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Post 1: From DFT to Data-Driven — Why I'm Adding ML to My Computational Toolkit
I've spent years doing first-principles calculations — Wien2k, VASP, Abinit, SIESTA, Quantum ESPRESSO, and a handful of other codes — on 3d trans…
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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