Actual CREST3.0.3 GFN-FF8corrected new heptane23atom optimizations plus1valid previousalltrans record, then native PCA/kmeans3representatives. No extensive conformer search/populations/material energy validation. Prior invalid construction excluded. Circularcos/sinPC visualization is independent, notnativePCA coordinates. Native algorithm actual4contributing components. Per-user GNUFortran/MKL build, xTB6.7.1 available. read.sh/plot.sh reuseactualoutputs;submit.sh optimizes8newinputs, combinesprevious validalltrans andclusters,56CPUreserved2threadsactual.
