Python implementation of the nonadiabatic PCET theory

Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.

Graphic User Interface developed for an undergraduate research project, designed to interact with Monte Carlo molecular simulation outputs from the DICE software.

Quantum machine learning (QML) molecular representations and core functions

How to make images for publication using VMD

Repository of selected Python 3 scripts used to aid data analysis and input generation of Monte Carlo and Configurational Bias Monte Carlo simulations performed with Dice.

This is a repository for the tutorial lecture about applications of unsupervised learning analyses for molecular dynamics data presented at the MLQCDyn school in Paris.