Molecular dynamics (MD) simulations have become essential for understanding diffusion mechanisms in solid-state materials such as ionic conductors, fuel cells, and gas sensors, yet most existing ...
Numerov’s numerical method is developed in a didactic way by using Python in its Jupyter Notebook version 6.0.3 for three different quantum physical systems: the hydrogen atom, a molecule governed by ...
CRISP is a post-simulation analysis package built on the Atomic Simulation Environment (ASE). It is designed for efficient and insightful analysis of molecular dynamics (MD) and other simulations, ...
Radial Basis Function methods for scattered data interpolation and for the numerical solution of PDEs were originally implemented in a global manner. Subsequently, it was realized that the methods ...
Machine learning (ML) algorithms are extensively used in pharmaceutical research. Most ML models have black-box character, thus preventing the interpretation of predictions. However, rationalizing ...
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to ...
In this paper, we present a novel means of control design for probabilistic movement primitives (ProMPs). Our proposed approach makes use of control barrier functions and control Lyapunov functions ...
This Lennard-Jones (LJ) fluid simulation Python codes, the accompanying Jupyter notebook, and the lab activity were written by: Gianmarc Grazioli, Ph.D. The lab activity includes a YouTube video, ...
John von Neumann Institute for Computing (NIC), Jülich Supercomputing Centre (JSC) & Institute for Complex Systems—Structural Biochemistry (ICS 6), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany ...
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