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- AutoSolvate Public
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
Liu-group/AutoSolvate’s past year of commit activity - pyvdwsurface_moreelements Public
Liu-group/pyvdwsurface_moreelements’s past year of commit activity - pymsmt_autosolvate Public
Liu-group/pymsmt_autosolvate’s past year of commit activity - liu-group.github.io Public Forked from barryclark/jekyll-now
Tutorials about computational chemistry
Liu-group/liu-group.github.io’s past year of commit activity - SI_for_ANI1ccx_vs_GAFF Public
including prodcution runs by GAFF, ANI1ccx, AIMD, initial xyz files and QM opitimized structures
Liu-group/SI_for_ANI1ccx_vs_GAFF’s past year of commit activity - SI_data_ml-representation_paper Public
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"
Liu-group/SI_data_ml-representation_paper’s past year of commit activity - AutoSolvate-1 Public Forked from Liu-group/AutoSolvate
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
Liu-group/AutoSolvate-1’s past year of commit activity - SI_data_AutoSolvate Public
SI data for paper "AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules"
Liu-group/SI_data_AutoSolvate’s past year of commit activity - SI_data_redox_paper Public
SI data for paper "Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models"
Liu-group/SI_data_redox_paper’s past year of commit activity
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