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High Pressure DFT Data
20 Feb 2018 | Contributor(s): Austin Zadoks, Sam Reeve, Karthik Guda Vishnu, Alejandro Strachan
Query and retrieve elastic constants and phase stability data from high-pressure DFT calculations
LAMMPS Data-File Generator
01 Aug 2017 | Tools | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan
This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.
07 Jul 2017 | Tools | Contributor(s): Alejandro Strachan
This notebook solves the ground state for the helium atom computationally within the mean field approximation using four Gaussian functions as the basis set.
High Throughput DFT Calculation Resources
16 Jun 2017 | Tools | Contributor(s): Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB
Computational Hydrogen Notebook
09 May 2017 | Tools | Contributor(s): Martin Hunt, Alejandro Strachan
Solve the ground state for the hydrogen atom computationally using four gaussian functions as the basis set. You can change the width of each gaussian and explore how the description changes. Compare the energy and wave function with the exact solution.
Vacancy Formation Energy with MD
03 May 2017 | Tools | Contributor(s): Sam Reeve, Alejandro Strachan
Calculate vacancy formation energy with molecular dynamics and various atomic interaction models
ab initio simulations with ORCA
28 Jul 2015 | Tools | Contributor(s): nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
DFT Material Properties Simulator
21 Jul 2015 | Tools | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
Nanomaterial Mechanics Explorer
30 Jun 2015 | Tools | Contributor(s): Sam Reeve, Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Mitchell Anthony Wood, Kiettipong Banlusan, Saaketh Desai, Alejandro Strachan
Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions
MD simulations of shock loading
11 Jun 2015 | Tools | Contributor(s): edwin alberto antillon, Mitchell Anthony Wood, Mathew Joseph Cherukara, Alejandro Strachan
Use MD simulation to study shocks in various materials including metals and energetics
09 Jun 2015 | Tools | Contributor(s): Benjamin P Haley, Dan Karls, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor
Query the OpenKIM repository for names of interatomic Models for simulating selected materials
Creep deformation in RF-MEMS
15 Jan 2015 | Tools | Contributor(s): Marisol Koslowski, Alejandro Strachan, Gabriela Venturini, Diego Fernando Cifuentes Pardo, Guillermo Andres Roman
Simulates creep deformation in fixed - fixed beam MEMS model
Gaussian process regression in 1D
26 Nov 2014 | Tools | 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
23 Oct 2014 | Tools | 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.
Coarse-Grained Model of RF MEMS Device
22 Aug 2014 | Tools | Contributor(s): Alina Alexeenko, Guoheng Chen, Derrick Kearney, Michael McLennan, Venkattraman Ayyaswamy, Gabriela Venturini, Alejandro Strachan
Dynamic model of RF MEMS Device under external loads and damping.
Crack Propagation Simulation
06 Aug 2014 | Tools | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan
Simulate crack propagations through materials under applied loads.
Molecular Exploration Tool
01 Aug 2014 | Tools | Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.
18 Feb 2014 | Tools | 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
02 Aug 2013 | Tools | Contributor(s): Martin Hunt, Lei Cao, Alejandro Strachan, Marisol Koslowski
A phase field approach to plastic deformation in nano crystalline materials
Bio Composite Simulator
13 Oct 2011 | Tools | Contributor(s): Sebastian Lee, Pablo Daniel Zavattieri, Alejandro Strachan
Simulation mechanical response of bio composites using rigid particles
nanoMATERIALS nanoscale heat transport
0.0 out of 5 stars
03 Nov 2010 | Tools | Contributor(s): Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Non-equilibrium MD simulations of heat transport in nano-materials
DFT calculations with Quantum ESPRESSO
07 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
3.5 out of 5 stars
28 Jun 2010 | Tools | 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
nanoMATERIALS SeqQuest DFT
04 Feb 2008 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials