geoffreyweal

Adsorber

Adsorber is designed to adsorb atoms and molecules in various way to a nanocluster or surface.

Computational_Silver_Nanoparticle_Exercise

This is a computational exercise for learning about silver nanoprisms and why their colour is related to their diameter. Runs in Google Colab and uses Python3. Designed for high school students.

GeoProps

This program is designed to provide information about the geometric properties of individual nanoclusters, including the radial distribution function and the number of neighbours surrounding each atom within the nanocluster.

LatticeFinder

LatticeFinder is a program designed to find the lattice constant for any bulk system. Currently developed for 3D materials, but maybe further developed for 2D materials.

NISP

The Nanocluster interpolation Scheme Program (NISP) is designed to perform an interpolation scheme that gives idea of the types of icosahedral, decahedral, and octahedral clusters that may exist at selected sizes.

Organisms

The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)

MESA_Bootcamp_2023_ML_Tutorial

This workshop is designed to give you some hands-on experience with machine learning with examples that you can try and play around with. Feel free to modify the code, add and remove code, and copy the code for you own applications.

ORCA_Coalesce_Reactants_Procedure

This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule

ORCA_Mechanism_Procedure

This article has been written to help chemists to run mechanistic studies in ORCA

viewORCA

This program is designed to allow the user to inspect calculations from ORCA. This is to be used along side the ORCA Reaction Mechanism Tutorial

geoffreyweal/ORCA_Mechanism_Procedure

This article has been written to help chemists to run mechanistic studies in ORCA

geoffreyweal/MESA_Bootcamp_2023_ML_Tutorial

This workshop is designed to give you some hands-on experience with machine learning with examples that you can try and play around with. Feel free to modify the code, add and remove code, and copy the code for you own applications.

geoffreyweal/ORCA_Coalesce_Reactants_Procedure

This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule

geoffreyweal/viewORCA

This program is designed to allow the user to inspect calculations from ORCA. This is to be used along side the ORCA Reaction Mechanism Tutorial

geoffreyweal/dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

geoffreyweal/easybuild-easyconfigs

A collection of easyconfig files that describe which software to build using which build options with EasyBuild.

geoffreyweal/Install-Slurm

Install Slurm on CentOS-7 Virtual Cluster.

geoffreyweal/jsgif

Save a HTML5 Canvas to GIF and Animations. A port of as3gif GIFPlayer to JS

geoffreyweal/LDM

geoffreyweal/Literature_Mining_Tutorial

This repository contains all the notebook and information required for the iDM Literature Mining Tutorial.

geoffreyweal/Test

To easily give me the notes about how to set up a git repository

geoffreyweal/Nanoparticle-Workshop

Nanoparticle workshop developped for nanocamp2024 (based on notebooks by Anna Garden's group, University of Otago)

geoffreyweal/nmr_sgnn

Source code for "Scalable graph neural network for NMR chemical shift prediction"

geoffreyweal/OpenHPC-Slurm-Setup-for-Single-Node

This gives a guide to how to set up a OpenHPC cluster on a single computer, serving as both the schedular and compute node

geoffreyweal/PackwoodGPU-Instructions

This repository contains the instructions for how to use the PackwoodGPU computer

geoffreyweal/raapoi-tools

VUW Research Computing software and research config

geoffreyweal/RGME

This program is designed to print out matrix data from the Gaussian Quantum Chemistry Software

geoffreyweal/sklearn_tutorial

Materials for my scikit-learn tutorial

geoffreyweal/slurmtools

These are helpful tools and scripts for running slurm jobs in a slurm-based HPC.