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PROJECTS/PROGRAMS

WebFF: Force-field repository for organic and soft materials

Ongoing
WebFF is an open and extensible force-field (FF) repository, designed to support the Materials Genome Initiative (MGI) for organic and related soft materials. The repository is built using the NIST Materials Data Curation System (MDCS) which supports ontology based database descriptions using XML

Integrated Nanoscale Experimentation, Prediction, and Validation

Ongoing
A central tenet of the Materials Genome Initiative is that advanced computational methods will enable materials with new or superior properties to be discovered so as to improve the performance of components in applications ranging from communications to energy to health care. Such methods will take
Molecular dynamics simulation

Uncertainty Quantification in Computational Materials Science

Ongoing
Industry and other stakeholders increasingly rely upon simulations to inform their decisions. To make this strategy routine and reliable these simulation results must be accompanied by quantitative statements of their quality. Uncertainty quantification refers to the growing suite of tools situated

Materials Data Curation System

Ongoing
The NIST Materials Data Curation System (MDCS) provides a means for capturing, sharing, and transforming materials data into a structured format that is XML based amenable to transformation to other formats. The data are organized using user-selected templates encoded in XML Schema. These templates
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Cloud of Reproducible Records

Ongoing
Cloud of Reproducible Records (CoRR) CoRR is a Cloud Infrastructure for storing, disseminating, federating and collaborating on Reproducible Record atoms. It is composed of two Python Flask REST web services (Cloud and API), a cloud storage space, a MongoDB database and a Material Design AJAX web

Statistical methods for MGI metrology

Ongoing
We focus on research and development of statistical methods to enable new measurement science and metrology relevant to MGI. In particular, we illustrate our methods for examples from near-field scanning probe microwave microscopy (NSSM) for characterization, development, and modeling of novel

Semi-Automatic Curation

Ongoing
Scientific literature is undeniably an important source of scientific data for research but the review and curation of data from literature is both tedious and time consuming. Investigators must sort through many articles to review and extract relevant information. For many areas of research

Statistical modeling of images of electronic materials

Ongoing
Correcting NSSM images of materials for topographic backgrounds is a major challenge. Based on the Atomic Force Microscopy (AFM) topography images, we predict the signature of topographic variations to any NSSM image. The difference between the observed NSSM image and this prediction is our estimate
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Materials Data Repository

Ongoing
In support of NIST's MGI goals, the NIST materials data repository provides a concrete mechanism for the interchange and re-use of research data on materials systems. The NIST repository is principally a file repository, accepting data in any format. To mitigate the opacity of binary data, and to

Automation for Atomistic Simulation

Ongoing
In computational materials science, many problems require the execution of numerous parallel simulation tasks on High Performance Computing (HPC) resources. Often a single published data point is the result of several parallel tasks executed in a specific sequence. Despite the continual improvement

Assessment of Uncertainty in CALPHAD Descriptions

Ongoing
Knowledge of phase equilibria and phase transformations is absolutely essential for the development of new materials and processing methods. The CALPHAD (CALculation of PHAse Diagrams) method is a proven, indispensable tool in this endeavor. It combines thermodynamic descriptions of binary and

Facilitating the Development of Modular Data Models in Materials Science

Ongoing
Development of Data Models This project is convening experts with the goal of developing foundational data types and domain-specific data models to address common modeling, synthesis and measurement techniques. The existence of such data models will facilitate the adoption of the Materials Data

Transport Properties of Complex Particles and Polymers

Ongoing
Our approach is divided into several technical approaches: 1) Precise particle shape specification based on observation, 2) calculation of particle properties and 3) the calculation of the effect of particle shape on the properties of the polymer materials. Our computational webtool ZENO
Phase Field Diagram

NIST/MML Center for Theoretical and Computational Materials Science

Ongoing
The Center's mission is to support the Material Measurement Laboratory's mission in materials measurement and data delivery by: developing, solving, and quantifying materials models using state-of-the-art computational approaches; creating opportunities for collaboration where CTCMS can make a

Advanced Composites Pilot for the Materials Genome Initiative

Ongoing
Overview Polymer Composites Polymer composites are a class of multiphase materials in which a polymer matrix is reinforced with either a fiber or filler phase. They are traditionally valued for their stiffness, high strength to weight ratio, and corrosion resistance. In emerging high-end
Lattice constant for AI using various exchange-correlation functionals

DFT Benchmarking

Ongoing
Since its inception exactly 50 years ago this year, density-functional theory (DFT) has evolved from an exotic idea of physicists into the most-widely used tool for the computational prediction of materials’ structures and electronic, optical, magnetic, and mechanical properties. While DFT presents

MGI Code Catalog

Ongoing
The Materials Genome Initiative is fostering the acceleration of the discovery, design, development and deployment of new materials through the creation of a “Materials Innovation Infrastructure”. This infrastructure is comprised of computational tools, experimental tools, and digital data. In order

High-Precision Structural Measurements

Ongoing
On the instrumental and data processing side, we focus on improving the precision of structural information derived using transmission electron microscopy (TEM). Aberration-corrected scanning TEM enables direct imaging of atomic columns but the precision of column positions extracted from the images

Searching the ICSD for new functional materials from first principles

Ongoing
The combination of increased computing power and the improvement and streamlining of numerical techniques over the past decade have allowed for high quality first principles density functional theory calculations to be routinely performed on large numbers of compounds. This computational power, when

Machine Learning for Materials Research: Bootcamps and Workshops

Ongoing
The 2016 bootcamp consisted of three days of lectures covering data processing, supervised learning and unsupervised learning as well as hands-on exercises using MATLAB covering a range of data analysis topics touching on each of the lecture . Example topics include: Identifying important
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Materials Design Toolkit

Ongoing
Microstructure evolution can be simulated using the CALPHAD approach and phase based models using thermodynamics software and models. The simulated microstructure is then evaluated by constitutive models and PyMKS. The optimization algorithms use the performance of the alloy to direct the search

JARVIS-FF

Ongoing
Many classical force-fields are developed for a particular set of properties (such as energies) and they may not have been tested for properties or configurations outside the training (such as elastic constants, defect formation energies or energies for metastable phases). JARVIS-FF provides an
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Computational Design of Photopolymerized Materials

Ongoing
Photopolymerization represents a versatile method that affords rapid and robust manufacturing of polymers and composites. The properties of polymerized materials can be controlled by the chemistry and processing parameters, as well as novel molecular mechanisms. As such, photopolymerization has
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Object Oriented Finite Elements (OOF)

Ongoing
The best and most current information about the OOF software, including current downloads, can be found at the main OOF site. The general workflow of the OOF software begins with a 2D or 3D image. OOF provides tools for maniupating the image to highlight scientifically important features, and to

JARVIS-DFT

Ongoing
JARVIS-DFT hosts materials property data for ~40000 bulk and ~1000 low-dimensional crystalline materials and the database is continuously expanding. Some of the properties in the database are: formation energies, bandgaps, elastic, piezoelectric, dielectric constants, and magnetic moments

Modeling Photon Absorption in Composite Resin Systems

Ongoing
In this work, we establish a method to calculate the spatial absorption and scattering parameters for composite resins during photopolymerization. The inputs to this model are based on the characteristics of the resin system (e.g., monomer and filler structure and composition, filler size and
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OpenCALPHAD

Ongoing
Thermodynamic data are essential for the understanding, developing, and processing of materials. The CALPHAD technique has made it possible to calculate properties of multicomponent systems using databases of thermodynamic descriptions with models that were assessed from experimental data. The OC