Tools (1-20 of 28)

1. Elastic Constants with DFT

   22 Mar 2024 | Contributor(s):: Robert Joseph Appleton, Chukwuma Ezenwata, Kat Nykiel, Ching-Chien Chen, Saswat Mishra, Alejandro Strachan

   Using quantum espresso to compute the stresses associated with different strain states and fitting the elastic tensor.

2. Cell Relax DFT

   10 Nov 2022 | Contributor(s):: Robert Joseph Appleton, Saswat Mishra, Kat Nykiel, Jason Wilkening, David Enrique Farache, Victoria Anne Tucker, Ching-Chien Chen, Chukwuma Ezenwata, Piyush Pathak, Alejandro Strachan

   Cell relax dft with quantum espresso

3. Debugging Neural Networks

   Tools | 07 Aug 2021 | Contributor(s):: Rishi P Gurnani

   Debug common errors in neural networks.

4. ML-aided High-throughput screening for Novel Oxide Perovskite Discovery

   Tools | 15 Jul 2021 | Contributor(s):: Anjana Talapatra

   ML-based tool to discover novel oxide perovskites with wide band gaps

5. MIT Atomic-Scale Modeling Toolkit

   Tools | 15 Jan 2008 | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

   Tools for Atomic-Scale Modeling

6. DFT Results Explorer

   Tools | 04 Oct 2020 | Contributor(s):: Saaketh Desai, Juan Carlos Verduzco Gastelum, Daniel Mejia, Alejandro Strachan

   Use visualization tools to explore correlations in a DFT simulation results database

7. Machine Learning Force Field for Materials

   Tools | 27 Oct 2020 | Contributor(s):: Chi Chen, Yunxing Zuo

   Machine learning force field for materials

8. Machine Learning Defect Behavior in Semiconductors

   Tools | 09 Nov 2020 | Contributor(s):: Arun Kumar Mannodi Kanakkithodi, Rushik Desai (editor)

   Develop machine learning models to predict defect formation energies in chalcogenides

9. DFT-LDA Helium

   Tools | 29 Nov 2018 | Contributor(s):: Dongsheng Wen, Alejandro Strachan

   Calculate ground state energy of Helium atom with DFT.

10. Computational Catalysis with DFT

    Tools | 07 May 2018 | Contributor(s):: Kevin Greenman, Peilin Liao

    DFT tool for studying heterogeneous catalysis

11. Optimized Workflow for Electronic and Thermoelectric Properties

    0.0 out of 5 stars 

    Tools | 14 Aug 2017 | 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.

12. High Pressure DFT Data

    0.0 out of 5 stars 

    Tools | 12 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

13. High Throughput DFT Calculation Resources

    0.0 out of 5 stars 

    Tools | 16 Jun 2017 | 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

14. Molecular Exploration Tool

    0.0 out of 5 stars 

    Tools | 01 Aug 2014 | Contributor(s):: Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

    The tool can display the molecule structures and run Lammps simulations.

15. ab initio simulations with ORCA

    0.0 out of 5 stars 

    Tools | 28 Jul 2015 | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

16. DFT Material Properties Simulator

    2.5 out of 5 stars 

    Tools | 21 Jul 2015 | 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

17. Energies and Lifetimes with Complex-Scaling

    0.0 out of 5 stars 

    Tools | 02 Apr 2012 | Contributor(s):: Daniel Lee Whitenack, Adam Wasserman

    Calculate the resonance energies and lifetimes of a user-defined potential with a uniform complex-scaling transformation.

18. Berkeley GW

    5.0 out of 5 stars 

    Tools | 27 Sep 2009 | Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton

    This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation

19. DFT calculations with Quantum ESPRESSO

    0.0 out of 5 stars 

    Tools | 07 Jul 2010 | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

    DFT calculations of molecules and solids

20. nanoMATERIALS SeqQuest DFT

    0.0 out of 5 stars 

    Tools | 04 Feb 2008 | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

    DFT calculations of materials