scchem2021's repositories
bigQM7w
A high-quality dataset of ground-state properties and excited state spectra of 12880 molecules containing up to 7 atoms of CONF
bodipy
ML on BODIPY molecules
ConnGO
Workflow for CONNectivity preserving Geometry Optimization
curatedQM9
curated QM9 dataset
pople_package
Source code for the ab initio thermochemistry toolkit pople-21.4
prunedhof
SI Page for Critical Benchmarking of Popular Composite Thermochemistry Models and Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
qm9nmr
SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
pople
Content for the site https://moldis-group.github.io/pople/
qmlspectrum
A test-suite that uses the package qml for modeling continuous spectra
scchemwebsite.github.io
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