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.

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.

Python web application developed for nanomaterials course project

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

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