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
nano-Materials Simulation Toolkit
08 Aug 2006 | Tools | Contributor(s): Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri
Molecular Dynamics simulations of nano-materials
Machine Learning for Materials Science: Part 1
08 Jan 2019 | Tools | Contributor(s): Juan Carlos Verduzco Gastelum, Alejandro Strachan, Saaketh Desai
Machine learning and data science tools applied to materials science
Polymer Modeler
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
DFT Material Properties Simulator
21 Jul 2015 | Tools | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao, Robert Joseph Appleton
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
nanoMATERIALS SeqQuest DFT
04 Feb 2008 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
LAMMPS Data-File Generator
01 Aug 2017 | Tools | 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
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
Querying Data Repositories
31 Mar 2020 | Tools | Contributor(s): Zachary D McClure, Alejandro Strachan
Query database repositories using Python based APIs and tips for managing data
Linear Regression Young's modulus
16 Sep 2020 | Tools | Contributor(s): Michael N Sakano, Saaketh Desai, Alejandro Strachan
Use linear regression to extract Young's modulus and yield stress from stress-strain data
Thermo-Calc Educational Package
19 Feb 2021 | Tools | Contributor(s): Paul Mason, Alejandro Strachan
Citrine Tools for Materials Informatics
02 Dec 2019 | Tools | Contributor(s): Juan Carlos Verduzco Gastelum, Alejandro Strachan
Jupyter notebooks for sequential learning in the context of materials design. Run your own models, explore various methods and adapt the notebooks to your needs.
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
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
Bio Composite Simulator
5.0 out of 5 stars
13 Oct 2011 | Tools | Contributor(s): Sebastian Lee, Pablo Daniel Zavattieri, Alejandro Strachan
Simulation mechanical response of bio composites using rigid particles
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.
TensorFlow Tutorials
28 Sep 2018 | Tools | Contributor(s): Juan Carlos Verduzco Gastelum, Saaketh Desai, Alejandro Strachan
Ready-to-run Jupyter notebooks for machine learning using Tensorflow and Keras
Random and Special Quasirandom Structure Generator
27 Jun 2019 | Tools | Contributor(s): Shivam Tripathi, Rileigh Anne Cotter, Sabir Utamsing, MD MAHBUBUL ISLAM, Mohsen B Kivy, Alejandro Strachan
Generate a Random and Special Quasi-random Structures using ATAT for FCC and BCC alloy systems
Matlab Coding and Data Analysis in the Context of Radiation Hardening
29 Sep 2020 | Tools | Contributor(s): Amanda Johnston, Alejandro Strachan, Congying Wang, Adrian Nat Gentry, Zachary D McClure, Tamara J. Moore, Anne DeLion, Lukas Beebe Diehm, Zofia Marta Stawiarska
Learn Matlab coding within the context of Radiation Hardening problems.
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
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.
LAMMPS Structure Analysis Toolkit
07 Dec 2017 | Tools | Contributor(s): Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan
Perform structural analysis on trajectories in LAMMPS dump format
Matlab Data Analysis Using Jupyter Notebooks
21 Jul 2020 | Tools | Contributor(s): Jon Nykiel, Anna Leichty, Zachary D McClure, Alejandro Strachan, Aileen Ryan, Adrian Nat Gentry, Amanda Johnston, Tamara Jo Moore, Allen Garner, Peter Bermel
Use Jupyter Notebooks with a Matlab kernel running in the background for data analysis and intro to engineering homework problems
Pilling-Bedworth Ratio Calculator
12 Apr 2022 | Tools | Contributor(s): Zachary D McClure, Alejandro Strachan
Query unit cell structures from the Materials Project and calculate Pilling-Bedworth Ratio between metal and oxides