glosim
glosim copied to clipboard
lab-cosmo
A Python package to compute similarities between molecules and structures
As far as I can understand, glosim tool generates similarity or distance matrix between the molecules or the structures. While, sketchmap tool handle the high dimensional input data. How can...
Hello, I am trying to compute farthest point sampling for my data set. It contains ~10000 frames and I want to get 1000 points. Currently, I am running in a...
Hi, Thanks for providing the algorithms. I just installed the quippy and tried the glosim. I tried the code in electronic supplementary materials for the paper Chem. Sci., 2018, 9,...