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Numerical methods & software

News and Updates

Projects and Programs

Computational Chemistry

Ab initio computational chemistry is considered to be one of the holy grails of computational science. The benefits to society range from lighter, stronger

Simulation Management Tools

An important part of the MGI effort is providing infrastructure and tools to enable reproducible research in computational materials science. For reproducible

Publications

Formal Methods for Statistical Software

Author(s)
Paul E. Black
"Statistical software" encompasses several distinct classes of software. This report explains what formal methods, tools, and approaches may be able to increase

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

Author(s)
Kamal Choudhary, Aaron G. Kusne, Francesca M. Tavazza, Jason R. Hattrick-Simpers, Rama K. Vasudevan, Apurva Mehta, Ryan Smith, Lukas Vlcek, Sergei V. Kalinin, Maxim Ziatdinov
The use of advanced data analytics, statistical and machine learning approaches (‘AI’) to materials science has experienced a renaissance, driven by advances in

Monte Carlo Sampling Bias in the Microwave Uncertainty Framework

Author(s)
Michael R. Frey, Benjamin F. Jamroz, Amanda A. Koepke, Jake D. Rezac, Dylan F. Williams
The Microwave Uncertainty Framework (MUF) is a software suite created, supported, and made publicly available by the Radio Frequency Division of the U.S

Software

Limits of Detection - ASTM E2677

ASTM subcommittee E54.01 has developed a Standard Test Method for the determination of Limit of Detection (LOD) in trace explosive detectors. The Method was

Network Modeling Software

This software is a set of NetworkX additions for the creation of graphs to model networks.Graphicality Testing -- This is a set of routines for testing if a

Tools and Instruments

Awards