Package containing several workflows to compute molecular properties for nanomaterials

Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles

Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning

NanoForge is a powerful Rust package specifically crafted for designing and manufacturing ultra-high-performance nanomachines. It is positioned to be the PyTorch equivalent in the nanotechnology domain, merging simplicity with high performance.

LAMMPS-DATA models for the project A.A. Tsukanov, B. Turk, O. Vasiljeva and S.G. Psakhie. Computational Indicator Approach for Assessment of Nanotoxicity of Two-Dimensional Nanomaterials. Nanomaterials 2022, 12, 650. https://doi.org/10.3390/nano12040650

Computation and filtering of molecular properties

My name is Blibo Albert. I am a chemical engineering graduate from Kwame Nkrumah University of Science in Technology. In this repository, you will find my data science related projects. As an aspiring domain-expert data scientist in the field of chemical engineering, I am open to learn from industry experts. Contact me let's work on that project.

Characterization of a single meta-atom pillar under local phase approximation demonstrating high transmission and linear phase shift.

Python web application developed for nanomaterials course project

HyCAN is an open-source platform that accelerates clean hydrogen energy research. It combines machine learning, bioinformatics, and advanced materials science to optimize catalysts, simulate hydrogen production, and explore nanomaterials.

A gene regulation model reveals an ancestral adaptation response to particulate exposure triggered by nanomaterials