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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

conformer-geometry-v2

conjugated-polarizability

g33-piezoelectric-constant

MWE of script used to find the g33 piezoelectric constant from force and voltage data.

ga-best-practices

ga-tandem-oscs

ga_unfused_nfas

Genetic algorithm to discover unfused non-fullerene acceptors

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

hutchison-polymer-ga

hutchisonlab.github.io

Hutchison Research Group Website - computational organic materials design

labmanual

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

langmuir

Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells

meta-analysis-oscs

ml-benchmark

Data and scripts for chemistry ml benchmark

molecular-entropies

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

oligomer-ga

opep

quantum-torsions

qupkake

Machine Learning model for molecular micro-pKa prediction

reorganizationenergy

ring