10 projects
catcert
Automated Quality-Control, Vacuum Thickness, Dipole Correction, and Surface Energy Convergence Certification for Heterogeneous Catalysis & DFT Surface Slabs (VASP, Quantum ESPRESSO)
speccert
Checked UV-Vis and IR spectra from ORCA outputs and d-band moments from VASP DOSCAR files
nebcert
Quality checks for NEB reaction paths, transition states and tunnelling-corrected rate constants (ORCA NEB/NEB-TS outputs)
fepcert
Automated Quality-Control, Phase Space Overlap, and Thermodynamic Cycle Closure Certification for Alchemical Free Energy Calculations (FEP, TI, BAR, MBAR)
alphacert
Automated Quality-Control, pLDDT/PAE Assessment, and Stereochemical Certification for Predicted Protein Structures (AlphaFold2/3, ColabFold, ESMFold)
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
adsorpqc
Automated Quality-Control, GCMC Burn-in Detection, Isotherm Fitting, and Reproducibility Toolkit for Adsorption Simulations in Nanoporous Materials
qsarcert
Automated OECD Validation Principles, Applicability Domain (Williams Plot), Y-Randomization, and Scaffold Leakage Certification for QSAR & Molecular ML Models
mdcheck
Automated Convergence, Statistical Inefficiency, and Reproducibility Assessment for Molecular Dynamics Simulations
