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Integrating Programming and Cheminformatics into the Molecular Science Curriculum: Resources from the Molecular Sciences Software Institute using nanoHUB
Online Presentations | 31 Jan 2024 | Contributor(s):: Ashley Ringer McDonald
This presentation will describe open-source curriculum from the Molecular Sciences Software Institute (the MolSSI) to teach programming and cheminformatics using nanoHUB. The MolSSI is an NSF-funded institute that aims to improve software, education, and training in the computational molecular...
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Let's Talk Python: How to Explore Any Dataset in Python
Online Presentations | 05 Jun 2023 | Contributor(s):: Trinity Chung, The Micro Nano Technology - Education Center
This workshop will guide you through how to explore any dataset using Python and the pandas library. This is an ideal place to learn if you are interested in being a scientist/engineer/analyst who often works with data.
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Let's Talk Python: How to Program a Computer to do Anything!
Online Presentations | 24 Jan 2023 | Contributor(s):: Trinity Chung, The Micro Nano Technology - Education Center
This presentation is designed for the absolute beginner. If you have never coded in any language, or never been exposed to the Python language, or just want a refresher- please come! This is a great place to get started with coding. For those with some experience, this...
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Hands-on Teaching with Jupyter Notebooks on nanoHUB
Online Presentations | 04 Oct 2022 | Contributor(s):: Michael Earl Reppert
Dr. Reppert will discuss his use of nanoHUB Jupyter Notebook-based content in college Chemistry courses, focusing on nanoHUB's unique possibilities for hands-on simulation, visualization, and programming projects.
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SVR Machine Learning Workshop
Tools | 08 Aug 2022 | Contributor(s):: Davis McGregor
Introductory tutorial on support vector regression (SVR) machine learning, cross validation, and hyperparameter tuning.
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Scientific Data Visualization using Python
Online Presentations | 09 Jun 2022 | Contributor(s):: Jessica Nash, Ashley Ringer McDonald
This lecture looks at scientific data visualization using matplotlib, plotly, and visulizing molecular structures using scientific NGLView.
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Message-Passing Neural Networks for Molecular Property Prediction Using Chemprop
Online Presentations | 06 May 2022 | Contributor(s):: Kevin Greenman
Chemprop is an open-source implementation of a directed message passing neural network (D-MPNN) that has been demonstrated to be successful in predicting a variety of molecular properties, including solvation properties, optical properties, infrared spectra, and toxicity....
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MRS Computational Materials Science Tutorial
Tools | 04 May 2022 | Contributor(s):: Panayotis Thalis Manganaris, Saaketh Desai, Arun Kumar Mannodi Kanakkithodi
Hands-on guide to the development of statistical models useful for materials design using python, sklearn, tensorflow, and intel extensions.
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Pilling-Bedworth Ratio Calculator
Tools | 15 Apr 2022 | Contributor(s):: Zachary D McClure, Alejandro Strachan
Query unit cell structures from the Materials Project and calculate Pilling-Bedworth Ratio between metal and oxides
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Integrating Machine Learning with a Genetic Algorithm for Materials Exploration
Online Presentations | 07 Dec 2021 | Contributor(s):: Joseph D Kern
In this talk, we will explore how this algorithm can be used for materials discovery.
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Gateways 2021 Tutorial: SimTools—Software tools that are FAIR
Online Presentations | 07 Dec 2021 | Contributor(s):: Steven Clark, Daniel Mejia, Alejandro Strachan
In this tutorial, we will walk attendees through how SimTools operate within the nanoHUB.org gateway. In a 90-minute session designed for beginners, attendees will create an account on nanoHUB to complete hands-on activities during the tutorial. Some experience with Python is preferred.
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Free Unified Rendering in Python
Online Presentations | 24 Nov 2021 | Contributor(s):: Eleftherios Garyfallidis
FURY is a new visualization engine and platform for 3D+ animations involving scientific data. It provides both desktop and web-based versions using an easily accessible Pythonic API. In addition, for experienced programmers it allows to directly access the GPU and program using shading...
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Agent Based Active Matter Simulations with Mechanica
Online Presentations | 14 Nov 2021 | Contributor(s):: Somogyi, Andy T
Mechanica is an interactive mesh-free, chemistry and biology simulation environment, with an emphasis towards enabling users to model and simulate complex sub-cellular and cellular biological physics problems. Mechanica is designed first and foremost to enable users to work interactively...
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Polymer Genetic Algorithm
Tools | 05 Nov 2021 | Contributor(s):: Joseph D Kern
Generalized genetic algorithm designed for materials discovery.
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Machine Learning in Physics
Tools | 04 Nov 2021 | Contributor(s):: Nicolas Onofrio
Lectures and tutorials to learn how to write machine learning programs with Python
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OctopusPY: Tool for Calculating Effective Mass from Octopus DFT Bandstructures
Downloads | 16 Aug 2021 | Contributor(s):: Olivia M. Pavlic, Austin D. Fatt, Gregory T. Forcherio, Timothy A. Morgan, Jonathan Schuster
OctopusPY is a Python package supporting manipulation and analytic processing of electronic band structure data generated by the density functional theory (DFT) software Octopus. In particular, this package imports Octopus-calculated band structure for a given material and...
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Learning Python 3 using "Python for Everybody" with nanoHUB Jupyter Notebooks
Teaching Materials | 06 Jul 2021 | Contributor(s):: Tanya Faltens
This document provides instructions for setting up your nanoHUB file structure and using Jupyter notebooks in nanoHUB to go through the online course, "Python for Everybody".This course is free and readily available, but may not be what you are looking for.For a shorter tutorial...
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The Jupyter Dashboard, Notebook and Terminal Interfaces in nanoHUB
Teaching Materials | 06 Jul 2021 | Contributor(s):: Tanya Faltens
This document describes the functionalities and appearance of the Jupyter Dashboard, Notebook and Terminal interfaces in nanoHUB.
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Getting Started with Jupyter Notebooks in nanoHUB
Series | 06 Jul 2021 | Contributor(s):: Tanya Faltens
These tutorials will introduce you to using Jupyter notebooks in nanoHUB and provide you with foundational information that will support learning coding and using more advanced Jupyter notebook tools and apps that are published in nanoHUB.
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The Materials Simulation Toolkit for Machine Learning (MAST-ML): Automating Development and Evaluation of Machine Learning Models for Materials Property Prediction
Online Presentations | 25 Jun 2021 | Contributor(s):: Ryan Jacobs
This tutorial contains an introduction to the use of the Materials Simulation Toolkit for Machine Learning (MAST-ML), a python package designed to broaden and accelerate the use of machine learning and data science methods for materials property prediction.