
Parsimonious Neural Networks Learn Classical Mechanics and Can Teach It
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...

Handson Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (2nd offering)
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...

Handson Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (1st offering)
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...

Unsupervised learning using dimensionality reduction via matrix decomposition
14 Apr 2020   Contributor(s):: Michael N Sakano, Alejandro Strachan
Learn PCA and NMF via chemistry example

Rohit Goswami
https://nanohub.org/members/282063

Sourav Sahoo
https://nanohub.org/members/281706

Aleksander Joachim Tomanek
https://nanohub.org/members/274940

Nanoparticle Shape Lab
10 Jan 2020   Contributor(s):: JCS Kadupitiya, Nicholas E. Brunk, Vikram Jadhao
Simulates the lowenergy shapes of nanocontainers over a wide range of solution conditions

LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)
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

Materials Science Modules with Molecular Dynamics
25 Nov 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
This module uses the Nanomaterial Mechanics Explorer: https://nanohub.org/tools/nanomatmech

Yang Hu
https://nanohub.org/members/260238

Md Shajedul Hoque Thakur
https://nanohub.org/members/232908

Structural Analysis for Molecular Dynamics Trajectories
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), XRay 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...

LAMMPS driver tool for potential calibration
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.

Martensitic Transformations with Molecular Dynamics
21 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of martensitic transformations and analyze the results in order to: Describe the atomistic process of martensitic, solidsolid phase transitions Compare different martensitic alloys,...

Melting with Molecular Dynamics
21 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB to melt nickel samples and analyze the results in order to: Understand the process of melting at atomic scales Identify effects of surfaces and specimen size Describe differences...

Nanoscale Tensile Testing with Molecular Dynamics
21 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of singlecrystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to: Observe how slip planes in singlecrystal nanowires are formed and...

Dislocation Structure and Propagation with Molecular Dynamics
20 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will learn about dislocations via online molecular dynamics (MD) simulations using nanoHUB. The simulations involve various types of dislocations in FCC and BCC crystals.

Ductile and Brittle Failure in Metals with Molecular Dynamics
20 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations of nanoscale cracks under uniaxial tension through nanoHUB. Simulations with varying temperature and crystal structure will provide information to: Distinguish the atomistic mechanisms of ductile and...

Rajmohan Muthaiah
https://nanohub.org/members/222059