We develop and maintain open-source tools to accelerate the study of rare molecular events and enhance the analysis of simulation data.
A python project using a variational autoencoder (VAE) with the SOAP descriptor to predict and project ice phases in molecular dynamics simulations.
A binless Weighted Ensemble (WE) algorithm for efficiently estimating rare event kinetics without complex binning schemes.
Uses a direction-guided adaptive sampling strategy to rapidly generate viable rare event pathways
Introduces temporal coherence-based resampling to prioritize trajectories making consistent forward progress.
A module to calculate various structural order parameter related to water molecules. This project initiated with the aim to distinguish between different polymorphs of ice.