Related papers: AMDAT: An Open-Source Molecular Dynamics Analysis …
Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…
Analyzing large volumes of high-dimensional data requires dimensionality reduction: finding meaningful low-dimensional structures hidden in their high-dimensional observations. Such practice is needed in atomistic simulations of complex…
The dynamics of drop(s) has been simulated by the finite volume/moving mesh interface tracking method (MMIT) with adaptive mesh refining and coarsening. In MMIT, the interface is of zero thickness and moves in a Lagrangian fashion. A number…
The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic…
Material node graphs are programs that generate the 2D channels of procedural materials, including geometry such as roughness and displacement maps, and reflectance such as albedo and conductivity maps. They are essential in computer…
Understanding the dynamic behavior of biomolecules is fundamental to elucidating biological function and facilitating drug discovery. While Molecular Dynamics (MD) simulations provide a rigorous physical basis for studying these dynamics,…
Dynamic Mode Decomposition (DMD) is a data based modeling tool that identifies a matrix to map a quantity at some time instant to the same quantity in future. We design a new version which we call Adaptive Dynamic Mode Decomposition (ADMD)…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
BOAT is a free cross-platform software for statistical data analysis and numerical computing. Thanks to its multiple-precision floating point engine, it allows arbitrary-precision calculations, whose digits of precision are only limited by…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Novel dataset creation for all multi-object tracking, crowd-counting, and industrial-based videos is arduous and time-consuming when faced with a unique class that densely populates a video sequence. We propose a time efficient method…
Data assimilation (DA) integrates observations with a dynamical model to estimate states of PDE-governed systems. Model-driven methods (e.g., Kalman, particle) presuppose full knowledge of the true dynamics, which is not always satisfied in…
TOPCAT, the Tool for OPerations on Catalogues And Tables, is an interactive desktop application for retrieval, analysis and manipulation of tabular data, offering a powerful and flexible range of interactive visualization options amongst…
SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…
The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…
High-entropy alloys (HEAs) have attracted increasing attention due to their unique structural and functional properties. In the study of HEAs, thermodynamic properties and phase stability play a crucial role, making phase diagram…
Multimodal large language models (MLLMs) have shown strong capability in semantic understanding and visual reasoning, yet their use on continuous video streams in bandwidth-constrained edge-cloud systems incurs prohibitive computation and…
We present the W-SLDA Toolkit, a general-purpose software package for simulating ultracold Fermi gases within the framework of density functional theory and its time-dependent extensions. The toolkit enables fully microscopic studies of…
The understanding of glassy dynamics above the devitrification temperature of a glass remains poorly understood. Here, we use real-time AFM imaging to build a spatio-temporal map of the relaxation dynamics of a highly stable glass into its…
MOLSCAT is a general-purpose program for quantum-mechanical calculations on nonreactive atom-atom, atom-molecule and molecule-molecule collisions. It constructs the coupled-channel equations of atomic and molecular scattering theory, and…