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Schrödinger Materials Science AutoQSAR for Machine Learning
11 Sep 2023 |
Build quantitative structure-activity relationships (QSAR) automatically for molecular systems with Schrödinger's AutoQSAR tool
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Machine Learning in Physics
04 Nov 2021 | | Contributor(s):: Nicolas Onofrio
Lectures and tutorials to learn how to write machine learning programs with Python
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Materials Simulation Toolkit for Machine Learning (MAST-ML) tutorial
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.
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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
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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
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Data Analysis of Normal Data Sets in Engineering
04 Jun 2020 | | Contributor(s):: Joseph Joshua Williams, Nancy Ruzycki
Statistical and data analysis concepts in engineering
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Citrine Tools for Materials Informatics
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.
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Henry Coefficient Simulator
21 Oct 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate Henry's constant of several sites on a nanoporous material
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Gibbs Adsorption Simulator
23 Sep 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the adsorption of gases using Gibbs ensemble
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NPT Simulator
20 Aug 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate density and total energy of gas molecules using NPT ensemble
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Adsorption Energy Calculator
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
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Mixed Gas Diffusion Calculator
25 Jun 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the diffusion of a gas mixture onto a metal organic framework
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Gas Adsorption Calculator
07 Mar 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates gas adsorption onto metal organic frameworks
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Gas Diffusion Coefficient in Metal Organic Frameworks
22 Feb 2019 | | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz
Calculates gas self diffusion coefficient in metal organic frameworks
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Phase Transforming Cellular Materials Simulator
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
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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
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Spin Transport Modeling Tool
21 Aug 2017 | | Contributor(s):: Onur Dincer, Azad Naeemi
Calculates spin transport parameters in nanoscale metallic interconnects.
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ZENO
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
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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
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nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling
26 May 2015 | | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina
Simulated polymerization, equilibration, and characterization of molecular models