Tags: computational materials science


Computational materials science is the application of computational methods alone or in conjunction with experimental techniques to discover new materials and investigate existing materials such as: metals, ceramics, composites, semiconductors, nanostructures, 2D materials, metamaterials, polymers, liquid crystals, surfactants, emulsions, polymer nanocomposites, nanocrystal superlattices and nanoparticles.

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  1. 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.

  2. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

  3. Krishna Sai Kaligotla


  4. Machine Learning Defect Behavior in Semiconductors

    09 Nov 2020 | | Contributor(s):: Arun Kumar Mannodi Kanakkithodi

    Develop machine learning models to predict defect formation energies in chalcogenides

  5. Jeffrey W Bullard


  6. 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

  7. Maria Salvacion Esmalla


  8. Jeff Scully

    I graduated with a my Bachelors in Physics from UMKC, while I may be stepping away from going forward in my degree at the moment I want to stay sharp and be ready when I can start my masters in...


  9. Joseph Joshua Williams

    Joseph J Williams is an undergraduate student studying applied mathematics and materials science and engineering at the University of Florida. He is currently participating in the Network for...


  10. Angelo Giovanni Oñate Soto

    Angelo Oñate Soto is a member of the Department of Mechanical Engineering of the Universidad del Bío Bío. He is a Mechanical Engineer and has a degree in Engineering Sciences from the Universidad...


  11. 3 min. Research Talk: Identifying the Dimensionality of Crystal Structures

    10 Feb 2020 | | Contributor(s):: Franco Vera

    Today, researchers worldwide have identified over 100,000 distinct bulk materials. The underlying dimensionality of these materials is not always clear however, and as such researchers have sought to identify stable, lower dimensional materials derived from the bulk parent structures. A team of...

  12. Francis Dakubo


  13. 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.

  14. 3 min Research Talk: Hierarchical Material Optimization using Neural Networks

    29 Oct 2019 | | Contributor(s):: Miguel Arcilla Cuaycong

    In this presentation, we sought to use a neural network (NN) to identify optimal arrangements of four different constituents in a tape spring to be used as snapping mechanisms in phase transforming cellular material that can dissipate energy.

  15. 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

  16. Gibbs Adsorption Simulator

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

    Simulates the adsorption of gases using Gibbs ensemble

  17. NPT Simulator

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

    Calculate density and total energy of gas molecules using NPT ensemble

  18. 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

  19. Aug 12 2019

    ICANM2019:7th International Conference & Exhibition on Advanced & Nano Materials

    The 7th International Conference & Exhibition on Advanced & Nano Materials (ICANM2019) will take place from August 12 to 14 in Montreal, Canada. This conference offers the unique...


  20. 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