MSE 597G Lecture 3: Statistical Mechanics II
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Online Presentations | 14 Nov 2008 | Contributor(s): Alejandro Strachan
Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.
MSE 597G Lecture 2: Statistical Mechanics I
Online Presentations | 11 Nov 2008 | Contributor(s): Alejandro Strachan
Basic physics: statistical mechanics.
MSE 597G Lecture 1: Classical Mechanics
Basic physics: classical mechanics
Module 7: Active Learning for Design of Experiments
Online Presentations | 30 Sep 2020 | Contributor(s): Alejandro Strachan, Juan Carlos Verduzco Gastelum
This module introduces active learning in the context of materials discovery with hands-on online simulations. Active learning is a subset of machine learning where the information available at a given time is used to decide what areas of space to explore next. In this module, we will explore...
Module 5: Neural Networks for Regression and Classification
Online Presentations | 01 Oct 2020 | Contributor(s): Saaketh Desai, Alejandro Strachan
This module introduces neural networks for material science and engineering with hands-on online simulations. Neural networks are a subset of machine learning models used to learn mappings between inputs and outputs for a given dataset. Neural networks offer great flexibility and have shown...
Module 4: Linear Regression Models
Online Presentations | 01 Oct 2020 | Contributor(s): Michael N Sakano, Saaketh Desai, Alejandro Strachan
This module introduces linear regression in the context of materials science and engineering. We will apply liner regression to predict materials properties and to explore correlations between materials properties via hands-on online simulations. Linear regression is a supervised machine...
Module 3: Materials Descriptors for Data Science
Online Presentations | 27 Jan 2021 | Contributor(s): Alejandro Strachan, Juan Carlos Verduzco Gastelum, Zachary D McClure
This module focuses on the use of descriptors to improve the description of materials in machine learning. Augmenting input parameters with appropriate descriptors (a process sometimes called featurization) can often significantly improve the accuracy of predictive models. Ideal descriptors are...
Module 2: Querying Materials Data Repositories
Online Presentations | 30 Sep 2020 | Contributor(s): Zachary D McClure, Alejandro Strachan
This module introduces modern tools for data acquisition, including performing large queries using application programming interfaces (APIs), with hands-on online workflows. Cyber-infrastructure platforms for data offer unparalleled access to data, this module will introduce tools to manage,...
Module 1: Making Data Accessible, Discoverable and Useful
Online Presentations | 27 Jan 2021 | Contributor(s): Alejandro Strachan, Juan Carlos Verduzco Gastelum
This module focuses on the importance of make materials data discoverable, interoperable, and available and best practices to doing so. Data generation is both time consuming and costly, thus, making the available, as appropriate, with the community is critical to accelerate innovation. This is...
ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
Online Presentations | 31 Jan 2011 | Contributor(s): Alejandro Strachan
Guest lecturer: Alejandro Strachan.
Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial
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Online Presentations | 01 Feb 2007 | Contributor(s): Alejandro Strachan
Molecular dynamics (MD) is a powerful technique to characterize the fundamental, atomic-level processes that govern materials behavior and is playing an important role in our understanding of the new phenomena that arises in nanoscale and nanostructured materials and result in their unique...
Lecture 3: simulation details and coarse grain approaches
Online Presentations | 09 Jan 2008 | Contributor(s): Alejandro Strachan
The last presentation will describe simulation techniques to simulate materials under isothermal and isobaric conditions. We will also describe coarse grain or mesodynamical approaches (where mesoparticles describe groups of atoms) focusing on recent advances in theory that enable...
Lecture 2: total energy and force calculations
Online Presentations | 14 Jan 2008 | Contributor(s): Alejandro Strachan
This lecture will describe the various models used to describe the interactions between atoms in a wide range of materials including metals, ceramics and soft materials as well as new recent advances like reactive force fields. The key physics of widely used force fields will be described as well...
Lecture 1: the theory behind molecular dynamics
The first lecture will provide a brief description of classical mechanics and statistical mechanics necessary to understand the physics and approximations behind MD and how to correctly interpret and analyze its results. The power, range of applicability and limitations of MD will be discussed.
Learning and Teaching Data Science using nanoHUB’s Cloud Resources
Online Presentations | 18 Mar 2022 | Contributor(s): Alejandro Strachan
This talk will discuss how data science is accelerating innovation in STEM fields. These tools enable the efficient handling of valuable data, the identification of patterns in large data collections, the development of predictive models, and the optimal design of experiments.
Latest Developments at chipshub and nanoHUB
Online Presentations | 20 Aug 2024 | Contributor(s): Alejandro Strachan
This short presentation highlights new developments in nanoHUB and chipshub...
Jupyter in nanoHUB: Developing and Deploying Jupyter Tools in nanoHUB
Online Presentations | 16 Dec 2020 | Contributor(s): Alejandro Strachan
This presentation is available for pre-screening. The final presentation production will be forth coming.
Introduction: molecular dynamics simulations
This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.
Introduction to Molecular Dynamics
Online Presentations | 11 Sep 2015 | Contributor(s): Alejandro Strachan
Online Presentations | 21 Apr 2015 | Contributor(s): Alejandro Strachan
Hands-on Introduction to Data & Machine Learning in Science and Engineering
This hands-on tutorial will introduce participants to modern tools to manage, organize, and visualize data as well as machine learning techniques to extract information from it. We will discuss introductory activities designed to introduce undergraduate students to data science and advanced...
Hands-on Deep Learning for Materials Science: Convolutional Networks and Variational Autoencoders
Online Presentations | 13 Nov 2020 | Contributor(s): Vinay Hegde, Alejandro Strachan
This tutorial introduces deep learning techniques such as convolutional neural networks and variational auto encoders from a materials standpoint.
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.
First Principles-Based Modeling of materials: Towards Computational Materials Design
Online Presentations | 20 Apr 2006 | Contributor(s): Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principles-based interatomic potentials is a powerful tool to uncover and characterize the molecular-level mechanisms that govern the chemical, mechanical and optical properties of materials. Such fundamental understanding is critical to...
First Principles-based Atomistic and Mesoscale Modeling of Materials
Online Presentations | 01 Dec 2005 | Contributor(s): Alejandro Strachan
This tutorial will describe some of the most powerful and widely used techniques for materials modeling including i) first principles quantum mechanics (QM), ii) large-scale molecular dynamics (MD) simulations and iii) mesoscale modeling, together with the strategies to bridge between them. These...