Hutchison Lab's repositories
molecular-entropies
Data and analysis scripts for understanding molecular entropies, including conformer flexibility
ml-benchmark
Data and scripts for chemistry ml benchmark
GA_unfused_NFAs
Genetic algorithm to discover unfused non-fullerene acceptors
hutchisonlab.github.io
Hutchison Research Group Website - computational organic materials design
bouquet
Bayesian optimization for ground state conformers
conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
Conformer-Geometry
Bayesian Optimization Algorithm for Molecular Conformers
g33-piezoelectric-constant
MWE of script used to find the g33 piezoelectric constant from force and voltage data.
GST
Data, scripts and supporting information on Ground State Triplets paper
GST_GA
Supporting data and scripts for GA exploration of ground-state triplet oligomers
langmuir
Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells