Actual CREST3.0.3 --mergebias --legacy / externalxTB6.7.1,9ownheptanegeometries GFN2reference andGFNFFbase; noDFT thoughnativecolumnlabelsDFT. Nativefouralpha trial fits selected1.5,trainingMAD.0057kcal/mol notholdoutaccuracy. Static potential read by externalxTB3biasedsinglepoints vsactualunbiasedsamegeometry, independentGaussian energy agrees1.43e-11Eh withRMSD inBohr. CoefficientkEh andalpha storednativeunits;XYZAngstrom. Appendduplicatesbyteidentical. DefaultAPIcoeffgenerationcontrol notproofappliedbias; selectedlegacyonly. read.sh/plot.sh reuseoutputs;submit.sh fullactualrecipe56coresreserved2threads. GNUFortranMKLbuildprivate peruser, no vendorbinaryincluded.
