D4.3 : Validation and Assessment Report of the ADAMS4SIMS System

Abstract

Molecular-dynamics (MD) simulations generate large and heterogeneous datasets that are difficult to store, reuse, compare, and exploit systematically. This limits force-field development, where assessment and tuning often still rely on manual post-processing of selected simulations and are therefore difficult to scale to broad benchmark datasets. ADAMS4SIMS (Automated Data Mining System for Systematic Improvement of Molecular Simulations), developed as the Scientific Application Case of the EXA4MIND project, addresses this bottleneck. It integrates MD trajectories, force-field libraries, and experimental Nuclear Magnetic Resonance observables into a platform for FAIR (findable, accessible, interoperable, reusable) research data management, analysis, and force-field benchmarking. The system supports the full workflow from raw-data upload and preprocessing to metadata extraction, standardized trajectory representation, database integration, interactive analysis, comparison with experimental data, and reweighting-based evaluation of alternative force-field parametrizations. This deliverable reports the validation and assessment of the ADAMS4SIMS system as an integrated scientific data platform. The validation covers three complementary dimensions: (i) internal technical validation of functionality, security, reliability, and role-based access control; (ii) workflow-level validation of scientific correctness against established reference tools and independently prepared calculations; and (iii) performance validation of preprocessing, data representation, and analysis efficiency. Technical validation confirms reliable operation of the backend services, authentication and authorization mechanisms, data-processing workflows, and graphical user interface for the defined user roles. Scientific validation shows that ADAMS4SIMS reproduces reference results for MD trajectory analyses, experimental-data comparison using normalized 𝜒2 statistics, and reweighting-based force-field evaluation. This was checked against analyses based on the well-proven CPPTRAJ tool, manual postprocessing workflows, and independently prepared reweighting calculations. Performance validation demonstrates that HDF5-based trajectory representation and distributed computation enable efficient access to large MD datasets and scalable analysis workflows. Overall, the results confirm that ADAMS4SIMS is a robust and scientifically reliable final EXA4MIND demonstrator for FAIR molecular-simulation data management, reproducible analysis, and data-driven force-field benchmarking.