A detailed description of the genetic algorithm VCD protocol (GA-VCD) can be found in references [1] and [2] below. The hierarchical clustering (HC) analysis is described in reference [2].

References:

• [1] Koenis, Mark AJ, et al. "Taming conformational heterogeneity in and with vibrational circular dichroism spectroscopy." Chemical science 10.33 (2019): 7680-7689.
• [2] Marton, Gabriel, et al. "An artificial intelligence approach for tackling conformational energy uncertainties in chiroptical spectroscopies." Angewandte Chemie 135.38 (2023): e202307053.