Description

Tools (1-20 of 43)

1. Schrödinger Materials Science AutoQSAR for Machine Learning

   Tools | 11 Sep 2023

   Build quantitative structure-activity relationships (QSAR) automatically for molecular systems with Schrödinger's AutoQSAR tool

2. Machine Learning in Physics

   Tools | 04 Nov 2021 | Contributor(s):: Nicolas Onofrio

   Lectures and tutorials to learn how to write machine learning programs with Python

3. Materials Simulation Toolkit for Machine Learning (MAST-ML) tutorial

   Tools | 07 May 2021 | Contributor(s):: Ryan Jacobs, BENJAMIN AFFLERBACH

   Tutorial showing the many use cases for the MAST-ML package to build, evaluate and analyze machine learning models for materials applications.

4. 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

5. 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

6. Data Analysis of Normal Data Sets in Engineering

   Tools | 04 Jun 2020 | Contributor(s):: Joseph Joshua Williams, Nancy Ruzycki

   Statistical and data analysis concepts in engineering

7. Citrine Tools for Materials Informatics

   Tools | 02 Dec 2019 | 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.

8. Henry Coefficient Simulator

   Tools | 21 Oct 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

   Calculate Henry's constant of several sites on a nanoporous material

9. Gibbs Adsorption Simulator

   Tools | 23 Sep 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

   Simulates the adsorption of gases using Gibbs ensemble

10. NPT Simulator

    Tools | 20 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Calculate density and total energy of gas molecules using NPT ensemble

11. Adsorption Energy Calculator

    Tools | 18 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Calculate the total energy of adsorbates as they move around a metal organic framework

12. Mixed Gas Diffusion Calculator

    Tools | 25 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the diffusion of a gas mixture onto a metal organic framework

13. Gas Adsorption Calculator

    Tools | 07 Mar 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates gas adsorption onto metal organic frameworks

14. Gas Diffusion Coefficient in Metal Organic Frameworks

    Tools | 22 Feb 2019 | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz

    Calculates gas self diffusion coefficient in metal organic frameworks

15. Phase Transforming Cellular Materials Simulator

    Tools | 07 Jun 2017 | Contributor(s):: Yunlan Zhang, Chidubem Nuela Enebechi, Kristiaan William Hector, Gavin Carter, ASHLEY MIN, Valeria Grillo, David Restrepo, Nilesh Mankame, Pablo Daniel Zavattieri

    The tool will predict mechanical behavior of PXCMs given the the response of the unit cell

16. High Throughput DFT Calculation Resources

    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

17. Spin Transport Modeling Tool

    Tools | 21 Aug 2017 | Contributor(s):: Onur Dincer, Azad Naeemi

    Calculates spin transport parameters in nanoscale metallic interconnects.

18. ZENO

    Tools | 16 Nov 2016 | Contributor(s):: Derek Juba, Debra Audus, Michael Mascagni, Jack Douglas, Walid Keyrouz

    Calculation of hydrodynamic, electrical, and shape properties of polymer and particle suspensions

19. ab initio simulations with ORCA

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

    ab initio and density functional theory calculations dedicated to molecular systems

20. nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling

    Tools | 26 May 2015 | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina

    Simulated polymerization, equilibration, and characterization of molecular models