Modified YASARA macros for specific data analysis tasks

Implementing the feedforward/backpropagation algorithm and for a 2 later neural network and applying it to the MNIST dataset.

Reads raw YASARA simulation data for hbonds, and outputs the counts as a fraction of time for all interfacial hydrogen bonds. Also provides mean energy and distance for interfacial hbonds. Optional…

Given a tab delimited text file having values of x, y ,z and f(x,y,z), hypothesize that the f(x,y,z) ~ 3D gaussian. Find of best parameters of the 3D gaussian using a steepest descent algorithm - t…

Functions to calculate mean curvature energies of oblate spheroids, elliptical hyperboloids, and their various combinations, together with their surface area.