Projects in Awesome Lists by ghutchis
A curated list of projects in awesome lists by ghutchis .
https://github.com/ghutchis/conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
chemistry conformers density-functional-theory machine-learning quantum-mechanics thermochemistry
Last synced: 24 Mar 2025
https://github.com/ghutchis/chem1000
Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh
Last synced: 22 Feb 2025
https://github.com/ghutchis/chemspotlight
ChemSpotlight is a Spotlight metadata importer plugin for Mac OS X which reads common chemical file formats
Last synced: 22 Feb 2025
https://github.com/ghutchis/boptimol
Bayesian geometry optimization experiments
Last synced: 13 Apr 2025
https://github.com/ghutchis/molecular-entropies
Data and analysis scripts for understanding molecular entropies, including conformer flexibility
Last synced: 01 Dec 2024
https://github.com/ghutchis/conformer-scoring
Data and scripts relevant to an evaluation of force field methods for conformer scoring
chemistry conformer-scoring dft force-fields molecules pm7
Last synced: 01 Dec 2024
https://github.com/ghutchis/labmanual
Group lab manual / expectations for the Hutchison Group at the University of Pittsburgh, Department of Chemistry
Last synced: 24 Mar 2025
https://github.com/ghutchis/lamarck
Genetic Algorithm Optimization of Polymers/Molecules
Last synced: 24 Mar 2025
https://github.com/ghutchis/hutchison-cluster
Shell scripts for automating cluster-based computational chemistry
Last synced: 24 Mar 2025
https://github.com/ghutchis/avogadro-scikit-nano
Avogadro2 plugins using scikit-nano for nanotube / graphene generation
Last synced: 24 Mar 2025
https://github.com/ghutchis/avogadro-mattersim
Avogadro energy calculator using the MatterSim ML potential
Last synced: 29 Mar 2025
https://github.com/ghutchis/avogadro-build-ase
Avogadro2 scripts to build materials using ASE
Last synced: 24 Mar 2025
https://github.com/ghutchis/donor-acceptor-design
Data and analysis scripts for design of donor-acceptor oligothiophenes
Last synced: 24 Mar 2025
https://github.com/ghutchis/parallel-matching
Parallel Matching problem for CMU CS 15-418/618
Last synced: 24 Mar 2025