Hutchison Lab

QupKake

Machine Learning model for molecular micro-pKa prediction

molecular-entropies

Data and analysis scripts for understanding molecular entropies, including conformer flexibility

GA-Best-Practices

ReorganizationEnergy

GA-tandem-OSCs

OPEP

quantum-torsions

ml-benchmark

Data and scripts for chemistry ml benchmark

conjugated-polarizability

GA_unfused_NFAs

Genetic algorithm to discover unfused non-fullerene acceptors

hutchisonlab.github.io

Hutchison Research Group Website - computational organic materials design

Conformer-Geometry-v2

hutchison-polymer-GA

labmanual

Group lab manual / expectations for the Hutchison Group at the University of Pittsburgh, Department of Chemistry

RING

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

Meta-analysis-OSCs

oligomer-ga