D4.2 . Final Version of the ADAMS4SIMS System

Abstract

The Automated Data Mining System for Systematic Improvement of Molecular Simulations (ADAMS4SIMS) integrates a comprehensive suite of functionalities essential for the preprocessing, storage, and analysis of molecular dynamics (MD) data. The system consists of a back-end, a web-based GUI, and a PostgreSQL database. The HDF5 format is employed for managing large trajectory datasets effectively. While the preprocessing tools focus on metadata extraction and data preparation, the analytical tools available provide users with the capability to perform scalable analyses of their simulations, enabling systematic improvements in structural modeling.