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Active Learning Workflow for MPCAs
Tools | 05 Oct 2021 | Contributor(s):: Juan Carlos Verduzco Gastelum, David Enrique Farache, Zachary D McClure, Saaketh Desai, Alejandro Strachan
Active learning workflow for MPCAs using MD simulation tool MeltHEAS for optimized melting temperatures
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MIT Atomic-Scale Modeling Toolkit
Tools | 15 Jan 2008 | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley
Tools for Atomic-Scale Modeling
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Thermal Conductivity Simulator
Tools | 03 Oct 2020 | Contributor(s):: Md Shajedul Hoque Thakur, Md Mahbubul Islam
Simulate thermal conductivity of Silicon using reverse non-equilibrium molecular dynamics simulations.
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MATE 370 Virtual Lab: Exploring Phase Transformations Through nanoHUB Nanomaterial Mechanics Explorer Tool
Teaching Materials | 24 Sep 2020 | Contributor(s):: Mohsen B Kivy, Crystal Ipong
This lab explores the kinetics of phase transformation using nanoHUB tools.
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Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory
Presentation Materials | 24 Sep 2020 | Contributor(s):: Alejandro Strachan
his 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. ...
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Molecular Dynamics Simulations for Propulsion Applications
Online Presentations | 21 Aug 2020 | Contributor(s):: Li Qiao
In this talk, Prof. Qiao will discuss the use of molecular dynamics simulations to examine thermodynamics, transport properties, and fluid models of supercritical fuel systems.
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Refractory Complex Concentrated Alloy Melting Point Calculation
Tools | 25 May 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan
Calculate melting point of BCC-type high entropy alloys through phase coexistence method
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Parsimonious Neural Networks Learn Classical Mechanics and Can Teach It
Papers | 15 May 2020 | Contributor(s):: Saaketh Desai, Alejandro Strachan
We combine neural networks with genetic algorithms to find parsimonious models that describe the time evolution of a point particle subjected to an external potential. The genetic algorithm is designed to find the simplest, most interpretable network compatible with the training data. The...
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Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (2nd offering)
Online Presentations | 30 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan
This tutorial introduces unsupervised machine learning algorithms through dimensionality reduction via matrix decomposition techniques in the context of chemical decomposition of reactive materials in a Jupyter notebook on nanoHUB.org. The tool used in this demonstration...
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Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (1st offering)
Online Presentations | 29 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan
This tutorial introduces unsupervised machine learning algorithms through dimensionality reduction via matrix decomposition techniques in the context of chemical decomposition of reactive materials in a Jupyter notebook on nanoHUB.org. The tool used in this demonstration...
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Unsupervised learning using dimensionality reduction via matrix decomposition
Tools | 14 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan
Learn PCA and NMF via chemistry example
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High Entropy Alloy Melting Point Calculation
Tools | 05 Mar 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan
Calculate melting point of high entropy alloys through phase coexistence method
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Nanoparticle Shape Lab
Tools | 10 Jan 2020 | Contributor(s):: JCS Kadupitiya, Nicholas E. Brunk, Vikram Jadhao
Simulates the low-energy shapes of nanocontainers over a wide range of solution conditions
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LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)
Tools | 27 Nov 2019 | Contributor(s):: Md Shajedul Hoque Thakur, Mahmudul Islam, Abdullah Amin, Satyajit Mojumder, Md Mahbubul Islam
Generates initial geometries of Functionally Graded Materials (FGM) for LAMMPS simulations
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Materials Science Modules with Molecular Dynamics
Series | 25 Nov 2019 | Contributor(s):: Sam Reeve, Alejandro Strachan
This module uses the Nanomaterial Mechanics Explorer: https://nanohub.org/tools/nanomatmech
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NPT Simulator
Tools | 29 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate density and total energy of gas molecules using NPT ensemble
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Radial Distribution Function Calculator
Tools | 25 Jul 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz
This tools calculates the radial distribution function of gas molecules
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Gas Diffusion Coefficient in Metal Organic Frameworks
Tools | 28 May 2019 | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz
Calculates gas self diffusion coefficient in metal organic frameworks
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Structural Analysis for Molecular Dynamics Trajectories
Presentation Materials | 03 Mar 2019 | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan
This tool reads in LAMMPS trajectories and performs the following analysis: Radial Distribution Function (RDF), X-Ray Diffraction (XRD), Vibrational Density of States, and (More to Come!). By default the tool requires trajectory files to be input by the user however there are some...
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LAMMPS driver tool for potential calibration
Tools | 24 Feb 2019 | Contributor(s):: Saaketh Desai, Alejandro Strachan
Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.