Related papers: AMDAT: An Open-Source Molecular Dynamics Analysis …
Particle tracking has several important applications for solute transport studies in aquifer systems. Travel time distribution at observation points, particle coordinates in time and streamlines are some practical results providing…
For almost a century, since Bernal\'s attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
The ultra-long relaxation time of glass transition makes it difficult to construct atomic models of amorphous materials by conventional methods. We propose a novel method for building such atomic models using data assimilation method by…
The upcoming flexible ultra-thin glass for foldable displays has attracted widespread attention as an alternative to rigid electronic smartphones. However, the detailed compositional effect of the chemical strengthening of the glass is not…
The integration of large language models (LLMs) with external tools has significantly expanded the capabilities of AI agents. However, as the diversity of both LLMs and tools increases, selecting the optimal model-tool combination becomes a…
We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…
Accelerated destructive degradation tests (ADDT) are often used to collect necessary data for assessing the long-term properties of polymeric materials. Based on the data, a thermal index (TI) is estimated. The TI can be useful for material…
ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary…
Molecular dynamics (MD) simulations underpin modern computational drug discovery, materials science, and biochemistry. Recent machine learning models provide high-fidelity MD predictions without the need to repeatedly solve quantum…
Atom probe tomography (APT) is a burgeoning characterization technique that provides compositional mapping of materials in three-dimensions at near-atomic scale. Since its significant expansion in the past 30 years, we estimate that one…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
Time-continuous emotion prediction has become an increasingly compelling task in machine learning. Considerable efforts have been made to advance the performance of these systems. Nonetheless, the main focus has been the development of more…
ADBSat is a novel software that determines the aerodynamic properties of any body in free-molecular flow. Its main advantage is the fast approximation of the aerodynamics of spacecraft in the lower end of the low-Earth orbit altitude range.…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
Multivariate time series anomaly detection (MTSAD) aims to accurately identify and localize complex abnormal patterns in the large-scale industrial control systems. While existing approaches excel in recognizing the distinct patterns under…
Accurate phase diagram prediction is crucial for understanding alloy thermodynamics and advancing materials design. While traditional CALPHAD methods are robust, they are resource-intensive and limited by experimentally assessed data. This…
All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for deep comprehension of the assembled structure, obtaining a…
The paper develops the Adaptive Dynamic Programming Toolbox (ADPT), which solves optimal control problems for continuous-time nonlinear systems. Based on the adaptive dynamic programming technique, the ADPT computes optimal feedback…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…