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PROJECTS/PROGRAMS

Data and Model Dissemination

Data-Driven Network Optimization for Future Wireless Systems

Ongoing
Research Highlights AI Innovations in Spectrum Sharing for Wireless Networks With the increasing demand for wireless communication, efficient spectrum management has become essential. NIST is exploring the application of AI/ML techniques to optimize this area, particularly through solutions like

Developing a Materials Innovation Infrastructure

Ongoing
Phase Field Community Hub ( PFHub) and Benchmarks The Phase Field Community Hub provides a framework that supports phase field practitioners and code developers participating in an effort to improve quality assurance for phase field codes. The main thrust of this effort is the generation of a set of

Atomistic tools for structure-property investigations

Ongoing
Interatomic Potential Repository The Interatomic Potentials Repository (IPR) provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. The files provided are of known

Advanced Materials Design: Electronic and Functional Applications

Ongoing
Accelerating Materials Discovery using Machine Learning and AI Using machine learning and AI techniques along with high-throughput DFT calculations materials with specific properties are identified to accelerate the the discovery process for a variety of applications. Some of the specific materials

Strategy for extensible, evolving terminology for MGI efforts

Ongoing
Many Indo-European languages utilize a limited set of highly reused, non-synonymous, short semantically relevant words called roots that can be combined to facilitate the building of new compounded terms such as peanut butter and watch dog. This approach, which is more prominent in certain languages

Data Models for Expression of Uncertainty in Materials Data

Ongoing
The two main parts of this work are definition of appropriate data structures for different types of uncertainty analyses, and implementation of these data structures into analysis and visualization software for demonstration, testing, and use. The different types of uncertainty analyses to be

Stochastic Network Growth Simulation for Photopolymerization

Ongoing
We have developed a computational method to simulate the complex interactions of the stochastic processes during polymerization. Specifically, the firing rates of these stochastic events are determined based on monomer information ( e.g. functionalities, rate constants, diffusivities, interaction

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

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

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
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
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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

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

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

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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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

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

NIST Materials-focused Empirical Potentials Repositories and Efforts

Ongoing
SOFT MATTER WebFF: Force-field repository for organic and soft materials Frederick R. Phelan Jr., 1 and Huai Sun 2 1Materials Science and Engineering Division, NIST, Gaithersburg, MD 20899 2Aeon Technology Inc. and School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University

NIST Materials Resource Registry

Ongoing
The MRR is a comprehensive inventory of high-level data collections, repositories, databases, tools, software, and services useful to materials research and design but located anywhere in the world. Its specialization for Materials Science is in the domain-specific metadata and vocabulary it can