joegilkes
Computational chemist researching both large-scale reaction networking for extended-timescale materials degradation, and targeted generative molecular design.
University of WarwickCoventry, UK
Pinned Repositories
cde
cde
Chemistry Discovery Engine - Fortran code for reaction discovery simulations
DFdb_docs
Documentation for the DFdb ASE database wrapper package.
DFdb_Project_docs
Hosts the full code documentation for the HetSys Individual Project version of DFdb
doxygen-action
KineticPredictorModel
📈Ea Prediction using molecular structure and energy
OBCanonicalRadicals
Python package for canonically resolving OpenBabel's approach to radical detection
Kinetica.jl
Automated chemical reaction networking with long-timescale kinetic simulations in Julia
KineticaKPM.jl
Kinetica.jl extension package for KPM calculator
ExtXYZ.jl
Extended XYZ read/write support for Julia
joegilkes's Repositories
joegilkes/cde
Chemistry Discovery Engine - Fortran code for reaction discovery simulations
joegilkes/DFdb_docs
Documentation for the DFdb ASE database wrapper package.
joegilkes/DFdb_Project_docs
Hosts the full code documentation for the HetSys Individual Project version of DFdb
joegilkes/doxygen-action
joegilkes/ExtXYZ.jl
Extended XYZ read/write support for Julia
joegilkes/KineticPredictorModel
📈Ea Prediction using molecular structure and energy
joegilkes/OBCanonicalRadicals
Python package for canonically resolving OpenBabel's approach to radical detection
joegilkes/PX915-Docs
joegilkes/PX915_UQ_Lakshmi
Files to reproduce the uncertainty quantification of a result from Lakshmi's summer project.
joegilkes/nix-gaming
Gaming on Nix
joegilkes/nixos-config
joegilkes/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
joegilkes/Yggdrasil
Collection of builder repositories for BinaryBuilder.jl