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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

Optimized Workflow for Electronic and Thermoelectric Properties

0.0 out of 5 stars

14 Aug 2017 | Tools | Contributor(s): Gustavo Javier, Austin Zadoks, David M Guzman, Alejandro Strachan

Uses Density Functional Theory (DFT) to extract electronic properties of materials and connects to the nanoHUB tool Landauer Transport Properties (LanTraP) for thermoelectric 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.

Computational Helium

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.

Computational Hydrogen

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

5.0 out of 5 stars

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

OpenKIM Explorer

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.

Bayesian Calibration

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

NanoPlasticity Lab

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

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

Polymer Modeler

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