Molecular dynamics is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the particles. This kind of simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. More information on Molecular dynamics can be found here.
Active Learning Workflow for MPCAs
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
The DFT calculation for Amorphous Silica is not able to process showing an error I am not able to understand.
Closed | Responses: 1
MIT Atomic-Scale Modeling Toolkit
15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley, Enrique Guerrero
Tools for Atomic-Scale Modeling
Thermal Conductivity Simulator
03 Oct 2020 | | Contributor(s):: Md Shajedul Hoque Thakur, Md Mahbubul Islam
Simulate thermal conductivity of Silicon using reverse non-equilibrium molecular dynamics simulations.
Aminul Islam Olin
Issue in building large polymer system
Is it normal to see: "submitting polymer model to remote site ..." for more than 3 hrs for a large number of chains and monomers (100 chains and 1000 monomer). The simulation is still...
MATE 370 Virtual Lab: Exploring Phase Transformations Through nanoHUB Nanomaterial Mechanics Explorer Tool
24 Sep 2020 | | Contributor(s):: Mohsen B Kivy, Crystal Ipong
This lab explores the kinetics of phase transformation using nanoHUB tools.
Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory
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. ...
Molecular Dynamics Simulations for Propulsion Applications
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.
Refractory Complex Concentrated Alloy Melting Point Calculation
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
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...
Hands-on 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...
Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (1st offering)
29 Apr 2020 | | Contributor(s):: Michael N Sakano, Alejandro Strachan
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
High Entropy Alloy Melting Point Calculation
05 Mar 2020 | | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan
Calculate melting point of high entropy alloys through phase coexistence method