Eugen Hruška's repositories
ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
atomistic-software
Tracking citations of atomistic simulation engines
AutoSolvate
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
ExTASY
user-friendly and scalably execute adaptive sampling molecular dynamics on HPCs
Hruskathesis
PhD thesis
MLbook
Case study for the "Quantum Chemistry in the Age of Machine Learning" book chapter
SI_data_AutoSolvate
SI data for paper "AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules"
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"