4 projects
adsorpqc
Automated Quality-Control, GCMC Burn-in Detection, Isotherm Fitting, and Reproducibility Toolkit for Adsorption Simulations in Nanoporous Materials
qmcert
Automated Quality-Control, Stationary Point Certification, and Reproducibility Assessment for Quantum-Chemical Calculations
dockcert
Automated Statistical Validation, Enrichment Metrics, and Reproducibility Toolkit for Molecular Docking and Virtual Screening
mdcheck
Automated Convergence, Statistical Inefficiency, and Reproducibility Assessment for Molecular Dynamics Simulations
