Tools (1-20 of 28)

1. ab initio simulations with ORCA

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

   ab initio and density functional theory calculations dedicated to molecular systems

2. ABINIT

   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

3. Berkeley GW

   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

4. Cell Relax DFT

   17 Oct 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

5. CNTphonons

   30 May 2006 | | Contributor(s):: Marcelo Kuroda, Salvador Barraza-Lopez, J. P. Leburton

   Calculates the phonon band structure of carbon nanotubes using the force constant method.

6. Computational Catalysis with DFT

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

   DFT tool for studying heterogeneous catalysis

7. Debugging Neural Networks

   27 Jul 2021 | | Contributor(s):: Rishi P Gurnani

   Debug common errors in neural networks.

8. DFT calculations with Quantum ESPRESSO

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

   DFT calculations of molecules and solids

9. DFT Material Properties Simulator

   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

10. DFT Results Explorer

    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

11. DFT-LDA Helium

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

    Calculate ground state energy of Helium atom with DFT.

12. Elastic Constants with DFT

    26 Feb 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.

13. Energies and Lifetimes with Complex-Scaling

    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.

14. High Pressure DFT Data

    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

15. High Throughput DFT Calculation Resources

    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

16. Machine Learning Defect Behavior in Semiconductors

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

    Develop machine learning models to predict defect formation energies in chalcogenides

17. Machine Learning Force Field for Materials

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

    Machine learning force field for materials

18. Matdcal

    30 Jan 2008 | | Contributor(s):: Kirk Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

19. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

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

    12 Jul 2021 | | Contributor(s):: Anjana Talapatra

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