These software packages are all licensed with the MIT open source license and available on my GitHub:
This is my own project which includes functions for featurizing molecules and training and testing machine learning models. The API is not fully standardized yet. Please contact me if you have questions and/or comments.
[I was a contributor on this project, primary author is an undergraduate student I co-advised, Austin Kim] pyiva is a python package which implements independent vector analysis (IVA) using a multivariate Laplace prior. IVA is a data fusion technique which is an extension of Independent Component Analysis to multiple statistically-dependent data sets.
A Python package for fitting dielectric or infrared spectra with an arbitrary number of Debye, damped oscillator, and other lineshape functions.
Fortran-90 and Matlab codes for computing the nonlocal dielectric susceptibilities of molecular liquids from molecular dynamics trajectory files. These codes can be used to analyze any molecular liquid and reads either .xyz or compressed .xtc molecular dynamics trajectory files. It can also compute distance-decomposed dielectric spectra.
A custom path integral molecular dynamics (PIMD) code written in Fortran-90 for studying nuclear quantum effects in water. The code performs classical molecular dynamics or links to SIESTA DFT package.