Mateverse, the Future Materials Science Computation Platform Based on Metaverse

Abstract

Currently, computational materials science involves human–computer interaction through coding in software or neural networks. There is still no direct way for human intelligence endorsement. The digitalization of human intelligence should be the ultimate goal for many disciplines. In materials science, human intelligence is still irreplaceable from machine learning techniques, where humans can deal with complex correlations in the real world. We design the framework of Mateverse, a materials science computation platform based on Metaverse, which unifies human intelligence, experiment data, and theoretical simulations. In Mateverse, we intensively study the properties of H2O, including the liquid and solid phases. We show that we can optimize a new water force field (which we name TIP4P-Meta) directly from the interactions between human and visible properties of H2O. This force field is validated to be better than the conventional water model, and new ice polymorphs can be generated. We believe our platform can provide valuable hints in the paradigm upgrade in future computational materials science development.

General Aqueous System Simulation through an AI-Embedded Metaverse Chemistry Laboratory

“…The traditional force fields − only describe the steady state of the aqueous system, where the chemical bonds are rigid. Additionally, there is a lack of correlations between force field parameters, which undermines the transferability of the force field, mentioned in our previous work . Therefore, we collect nearly all the reactive force fields − in the aqueous system and expand the vector-like force field parameters to a giant force field matrix (which is not necessarily symmetric): F i j = true[ .25ex2ex bold-italicF bold-italicb bold-italico bold-italicn bold-italicd bold-italicσ bold12 bold-italicσ bold13 bold-italicσ bold14 bold-italicσ bold21 bold-italicF bold-italicv bold-italicd bold-italicW bold-italica bold-italica bold-italicl bold-italics bold-italicσ bold23 bold-italicσ bold24 bold-italicσ bold31 bold-italicσ bold32 bold-italicF bold-italicC bold-italico bold-italicu bold-italicl bold-italico bold-italicm bold-italicb bold-italicσ bold34 bold-italicσ bold41 bold-italicσ bold42 bold-italicσ bold43 bold-italicF …”

“…Additionally, there is a lack of correlations between force field parameters, which undermines the transferability of the force field, mentioned in our previous work. 34 Therefore, we collect nearly all the reactive force fields 35−38 in the aqueous system and expand the vector-like force field parameters to a giant force field matrix (which is not necessarily symmetric):…”

“…The traditional force fields − only describe the steady state of the aqueous system, where the chemical bonds are rigid. Additionally, there is a lack of correlations between force field parameters, which undermines the transferability of the force field, mentioned in our previous work . Therefore, we collect nearly all the reactive force fields − in the aqueous system and expand the vector-like force field parameters to a giant force field matrix (which is not necessarily symmetric): where F bond , F vdWaals , F Coulomb , and F hb denote the block force field matrix of the chemical bond, van der Waals interaction, Coulomb interaction, and hydrogen bond.…”

Toward the Uniform of Chemical Theory, Simulation, and Experiments in Metaverse Technology

“…For-tunately, Metaverse technology is relatively friendly and popular, supporting experimental and theoretical experts for scientific exploration inside and showing them real-time chemical reaction experimental data. In a recent work, 48 the authors (including me) expanded the traditional scalar-like water force field into a tensor, and the critical performance is to include the feature correlations. Human experts looped in the Mateverse system optimized the numerical correlations according to their seeing in the eyes and knowledge in the brains; we can say human body intelligence can drive the force field fitting.…”

chARpack: The Chemistry Augmented Reality Package

“…Over the recent decade, researchers from various disciplines have started to explore the whole spectrum that is offered by the Reality–Virtuality Continuum (RVC), spanning the range from a fully immersive or virtual environment to a real or physical environment, using a vast variety of input and display devices. − Fully immersive environments like most common VR solutions, are well-suited for exploring and interacting with molecular data. − Structural perception and true 3D interactions are essential features when building and inspecting molecules . However, to fully integrate this level of immersion into the workflow of a computational chemist, additional factors have to be considered.…”