A theoretical chemist is a device for synthesizing papers from coffee.

– Adapted from words of Rényi

Computer simulation has evolved into packaged software, becoming an easily accessible tool. Concurrently, significant advancements in computer performance have enabled the handling of massive systems. It has become increasingly common for experimentalists to integrate simulations into their analyses. However, despite the ability to conduct large-scale calculations, the challenge lies in extracting meaningful insights from the vast amount of data generated. Typically, results are averaged and simplified into low-dimensional correlation quantities, such as two-body correlation functions, for comparison with experimental data—a rather rudimentary analysis. While simulations excel in capturing the intricate arrangement and dynamics of molecules, a standardized framework for characterizing this wealth of information remains elusive. Consequently, valuable insights tend to dissipate, akin to water slipping through one’s fingers from a waterfall. We assert that it is the duty of theorists to furnish the requisite “words” and “concepts” to discern the underlying order within the deluge of simulation data.

Our research consistently strives to uncover the meaningful structure within the vast ocean of simulation data. We achieve this through advanced data analysis techniques like pattern recognition, machine learning, and network analysis. However, we carefully avoid the pitfalls of averaging or relying solely on human intuition.

With almost 300 million molecules registered in the vast CAS database, one could think we’ve seen it all. However, complexity emerges from simplicity. Take water, the fifth smallest molecule; individually basic, yet when combined, it exhibits unique properties like forming ice less dense than liquid water – something unexpected from a single molecule. This is what fascinates us here. We explore how seemingly simple molecules, like water, assemble to give rise to complex and unexpected properties, employing both computer simulations and theoretical approaches to unravel the underlying mechanisms.