Pinned Repositories
wherewulff
WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
11785_project
Houses scripts and notebooks used to train Deep Learning algorithms on character data for Optical Character Recognition (OCR)
circumventing_data_imbalance_magmom_predictions
This repository houses all the code and data that should allow for the reproduction of the results in the paper: "Circumventing Data Imbalance in Magnetic Ground State Data for Magnetic Moment Predictions"
DFT_calculations_spin_informed_model
This repo house all the input/output files for most of the DFT calculations conducted in the paper: "Spin-informed universal graph neural networks for simulating magnetic ordering"
tmQM_meth_methanol
Houses code for high-throughput screening of homogeneous catalysts for activating methane
wherewulff_data
This repository houses electronic structure data and metadata generated as part of the case study in "WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions"
yurisanspeur's Repositories
yurisanspeur/circumventing_data_imbalance_magmom_predictions
This repository houses all the code and data that should allow for the reproduction of the results in the paper: "Circumventing Data Imbalance in Magnetic Ground State Data for Magnetic Moment Predictions"
yurisanspeur/wherewulff_data
This repository houses electronic structure data and metadata generated as part of the case study in "WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions"
yurisanspeur/11785_project
Houses scripts and notebooks used to train Deep Learning algorithms on character data for Optical Character Recognition (OCR)
yurisanspeur/DFT_calculations_spin_informed_model
This repo house all the input/output files for most of the DFT calculations conducted in the paper: "Spin-informed universal graph neural networks for simulating magnetic ordering"
yurisanspeur/tmQM_meth_methanol
Houses code for high-throughput screening of homogeneous catalysts for activating methane