A series of tools that I developed, or adapted from others' work during my time as a research assistant in the Zwijnenburg Research Group at UCL and a PhD student at the University of Warwick.
- Conformer Search (with ETKDG from RDKit)
- Visualisation tool for of IP and EA values
- SGE submission scripts and data collection for xTB IPEA calculations
- XYZ_Concat: XYZ File concatenator
- TbmIPEA: determine IP, EA, and optical gap from TurboMole DFT calculations
- VASP: A collection of tools for running various calculations in VASP, inlcuding
ase_calc.py, a simple script for running calculations which require parameters on a per-atom basis- XANES: an approach to setting up XANES calculations for periodic systems