Atomistic Polymer Workflow Notebook
Tools | 19 Oct 2017 | Contributor(s): Benjamin P Haley
Run PolymerModeler and nuSIMM tools to create atomistic polymer systems
Driver Generator
Tools | 14 Sep 2017 | Contributor(s): Benjamin P Haley
Create a Rappture driver file for a specified tool with specified inputs
LAMMPS Data-File Generator
Tools | 01 Aug 2017 | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan
The LAMMPS Data-File Generator generates LAMMPS data files to perform molecular dynamics simulations in LAMMPS using Dreiding or PCFF force field energy terms
Glass transition temperature notebook
Tools | 22 May 2017 | Contributor(s): Benjamin P Haley, Lorena Alzate-Vargas
Calculate the glass transition temperature of an atomistic, amorphous system by running MD simulations in a notebook
LAMMPS structure generator
Tools | 01 Nov 2016 | Contributor(s): Benjamin P Haley
Convert a molecular structure file to a LAMMPS data file with force field parameters
OpenKIM Explorer
Tools | 09 Jun 2015 | Contributor(s): Dan Karls, Benjamin P Haley, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor
Run interatomic potentials from the OpenKIM Repository in LAMMPS
Gaussian process regression in 1D
Tools | 26 Nov 2014 | Contributor(s): Ilias Bilionis, Alejandro Strachan, Benjamin P Haley, Martin Hunt, Rohit Kaushal Tripathy, Sam Reeve
Use Gaussian processes to represent x-y data
Continuous casting of weld filler wire
Tools | 23 Oct 2014 | Contributor(s): Kyle Fezi, Martin Hunt, Matthew John M. Krane, Benjamin P Haley, Alejandro Strachan
The steady state solidification of continuous casting of weld filler wire is predicted using a 1D finite volume method.
Crack Propagation Simulation
Tools | 06 Aug 2014 | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan
Simulate crack propagations through materials under applied loads.
IMOD online
Tools | 09 Jun 2014 | Contributor(s): Mingxuan Lu, Chang Wan Han, Benjamin P Haley, Volkan Ortalan
Online IMOD tool for electron tomography
LAMMPS
Tools | 27 Mar 2014 | Contributor(s): Benjamin P Haley
Run LAMMPS by uploading a data file and command script.
Bayesian Calibration
Tools | 18 Feb 2014 | Contributor(s): Martin Hunt, Benjamin P Haley, Jan Ebinger, Alejandro Strachan
Given a model, input data for some paramaters and output data, calibrate unknown input parameters
DFT calculations with Quantum ESPRESSO
Tools | 07 Jul 2010 | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
Polymer Modeler
Tools | 28 Jun 2010 | Contributor(s): Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan
Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties
OMEN Nanowire
Tools | 02 Sep 2008 | Contributor(s): SungGeun Kim, Mathieu Luisier, Benjamin P Haley, Abhijeet Paul, Saumitra Raj Mehrotra, Gerhard Klimeck, Hesameddin Ilatikhameneh
Full-band 3D quantum transport simulation in nanowire structure
nanoMATERIALS SeqQuest DFT
Tools | 04 Feb 2008 | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
MuGFET
Tools | 17 Jan 2008 | Contributor(s): SungGeun Kim, Gerhard Klimeck, Sriraman Damodaran, Benjamin P Haley
Simulate the nanoscale multigate-FET structures (finFET and nanowire) using drift diffusion approaches
Nanowire
Tools | 19 May 2006 | Contributor(s): Hong-Hyun Park, Lang Zeng, Matthew Buresh, Siqi Wang, Gerhard Klimeck, Saumitra Raj Mehrotra, Clemens Heitzinger, Benjamin P Haley
Simulate 3D nanowire transport in the effective mass approximation with phonon scattering and 3D Poisson self-consistent solution
PN Junction Lab
Tools | 12 Sep 2005 | Contributor(s): Dragica Vasileska, Matteo Mannino, Michael McLennan, Xufeng Wang, Gerhard Klimeck, Saumitra Raj Mehrotra, Benjamin P Haley
This tool enables users to explore and teach the basic concepts of P-N junction devices.
ABINIT
Tools | 13 May 2004 | Contributor(s): Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck
Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface