liu-group Goto Github PK

autosolvate

Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

autosolvate-1

Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

chem531

liu-group.github.io

Tutorials about computational chemistry

mlbook

Case study for the chapter "Machine Learning: An Overview" in the book "Quantum Chemistry in the Age of Machine Learning".

pca

si_data_autosolvate

SI data for paper "AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules"

si_data_ml-representation_paper

SI data for paper "A delta-Machine Learning Approach to Improve the Quantum Chemistry Prediction of Solution-phase Molecular Properties at Ground and Excited States"

si_data_redox_paper

SI data for paper "Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models"

si_for_ani1ccx_vs_gaff

including prodcution runs by GAFF, ANI1ccx, AIMD, initial xyz files and QM opitimized structures