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Software & Data Resources

Open source software and data accessibility is a critical part of the DMREF program. Below are some examples of publicly accessible software and databases that have been developed by DMREF teams.

MASTML_Metallic_Glass_Shear_Modulus

A extreme gradient boosted trees (XGBoost) model predicting metallic glass shear modulus values from accessible elemental feature inputs is shared on the DLHub hosting site. The model is callable with the DLHub API.

 

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MASTML_Metallic_Glass_Youngs_Modulus

A scikit-learn Gradient Boosted Trees model predicting metallic glass young’s modulus values from accessible elemental feature inputs is shared on the DLHub hosting site. The model is callable with the DLHub API.

 

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Materials Data Bank

The Materials Data Bank (MDB) archives the 3D coordinates and chemical species of individual atoms in materials without assuming crystallinity determined by atomic electron tomography. The databank is designed to provide useful resources for research and education in studying the 3D atomic arrangements and associated material properties arising from non-crystalline structures, such as point defects, dislocations, grain boundaries, stacking faults and disorders. MDB is a product of the Design and Testing of Nanoalloy Catalysts in 3D Atomic Resolution project.

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Organic Crystals in Electronic and Light-Oriented Technologies

OCELOT is an online archive for Organic Crystals in Electronic and Light-Oriented Technologies. It is part of the Organic Semiconductors by Computationally Accelerated Refinement (OSCAR) project, which aims to accelerate the development of new electronic and energy materials by developing computational models to predict solid-state order for a common class of high-performance materials.

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PDFitc

PDFitc, a cloud web platform, can host applications for PDF analysis to help researchers study the local and nanoscale structure of nanostructured materials. The applications are designed to be powerful and easy to use and can, and will, be extended over time through community adoption and development.

Penn Glass Database

The Penn Glass Molecule Database features glassy molecules synthesized and characterized at the University of Pennsylvania. Most of these molecules have been synthesized with the aim to produce stable vapor-deposited glass films. This website serves as a database for all the work done on these systems both experimentally and computationally.

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Polymer Visualization

This Polymer Visualization software offers a user-friendly way to plot outputs from the Self-Consistent Field Theory (SCFT) calculations, allowing automatic plotting of 1D, 2D and 3D concentration profiles for multiblock systems. The code has been updated so that it can produce structure factors of the form S(q) where q is the magnitude of the scattering wave vector. This new capability is especially important for direct comparison with experimental results, which are often obtained by small-angle X-ray scattering (SAXS) and thus directly probe the structure factor of the material.

 

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Thermal MIT Materials Database

Dataset of materials with thermally-driven metal insulator transitions.

 

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Thermoelectrics Design Lab

The TE Design Lab is a thermoelectrics-focused virtual platform for discovery and design of novel thermoelectric materials. The database contains calculated transport properties and thermoelectric performance rankings of 2701 materials.
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Any opinions, findings, and conclusions or recommendations expressed on this website are those of the participants and do not necessarily reflect the views of the National Science Foundation or the participating institutions. This site is maintained collaboratively by principal investigators with Designing Materials to Revolutionize and Engineer our Future awards, independent of the NSF.

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