D4.1 Intermediate Version of the ADAMS4SIMS System

The Automated Data Mining System for Systematic Improvement of Molecular Simulations (ADAMS4SIMS) is currently at an intermediate stage of development. This version of ADAMS4SIMS integrates a suite of functionalities essential for the preprocessing, storage, and analysis of molecular dynamics 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 analyses of their simulations. The intermediate version of ADAMS4SIMS presented with this deliverable lays the groundwork for future enhancements, with a roadmap that includes improving data accessibility, preprocessing and advancing analytical methodologies.