BandUP: Band Unfolding code for Plane-wave based calculations
Input file writers and output file readers for the density functional theory code CASTEP.
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.
Computational SI for 'Tetraperoxotitanates for High-Capacity Direct Air Capture of Carbon Dioxide.' doi: 10.1021/acs.chemmater.4c01795
Supporting information files for 'Elucidating the carbochromism of K3[V(O2)4] with ab initio modeling.' doi: 10.1039/d5ta09344a
Computational SI for 'Implementing Tetraperoxovanadates as Direct Air Carbon Capture Materials.' doi: 10.1039/D3SC05381D
Scripts for processing CASTEP output files.
Claude Code skill for CASTEP DFT: geometry optimization, convergence testing, phonons, NEB barriers, electronic structure — with a battle-tested troubleshooting guide (the fix_com NEB trap, SCF non-convergence, PBE+U)
DFT-to-ML pipeline: parse CASTEP calculations and predict Ti-Al alloy formation energies with a Gaussian Process surrogate (uncertainty-aware).
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