scchem2021

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

BODIPYs

BODIPYs-1

ConnGO

Workflow for CONNectivity preserving Geometry Optimization

curatedQM9

curated QM9 dataset

friezermq1d

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

scchem2021/bigQM7w

A high-quality dataset of ground-state properties and excited state spectra of 12880 molecules containing up to 7 atoms of CONF

scchem2021/bodipy

ML on BODIPY molecules

scchem2021/BODIPYs

scchem2021/BODIPYs-1

scchem2021/ConnGO

Workflow for CONNectivity preserving Geometry Optimization

scchem2021/curatedQM9

curated QM9 dataset

scchem2021/friezermq1d

scchem2021/pople_package

Source code for the ab initio thermochemistry toolkit pople-21.4

scchem2021/prunedhof

SI Page for Critical Benchmarking of Popular Composite Thermochemistry Models and Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies

scchem2021/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

scchem2021/hello-world

scchem2021/OPEP

scchem2021/pople

Content for the site https://moldis-group.github.io/pople/

scchem2021/prunedHOFSI.github.io

scchem2021/qmlspectrum

A test-suite that uses the package qml for modeling continuous spectra

scchem2021/scchemwebsite.github.io

Personal website