Development of Exascale Software for Heterogeneous and Interfacial Catalysis

Software

GAMESS www.msg.chem.iastate.edu/gamess
NWChem www.nwchem-sw.org
PSI4 www.psicode.org
MLQM: Machine-Learning Quantum Mechanics github.com/CrawfordGroup/MLQM

Database

QCDB github.com/qcdb/qcdb

Tutorials

Machine learning:

• Linear regression using gradient descent and testing with k-fold cross-validation.
• Theory and implementation of Gaussian process regression with a comparison to neural network performance.
• Clustering high-dimensional representations through the k-means algorithm.

All the tutorials above can be found in this Github repo.

PSI4 machine learning lab:

Github repo or the PSI4 section of the Chemcompute undergraduate educational resource.