Materials discovery and development necessarily begins with the preparation and identification of product phase(s). Crystalline compounds can be identified by their characteristic diffraction patterns using X-rays, neutrons, and or electrons. An estimated 20,000 X-ray diffractometers and a comparable number of electron microscopes are used daily in materials research and development laboratories for this purpose.

Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial-correlations of liquid-like polymer systems including melts, blends, solutions, block copolymers, ionomers, liquid crystal forming polymers and nanocomposites. Using PRISM theory, one can calculate thermodynamic (e.g., second virial coefficients, Flory-Huggins interaction parameters, potentials of mean force) and structural (eg., pair correlation functions, structure factors) information for these macromolecular materials.

Source of the Refl1d program for modeling and analyzing neutron and X-ray reflectometry data, with the addition of distributed roughness capability.

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods. It is a software written in C++ and python which is made publicly available to aid in reproducibility. It is also provided as a service to the scientific community in which there are few , if any, Monte Carlo programs that support flat histogram methods and advanced sampling algorithms. This software is expected to be updated frequently with new methods.

JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.

The Force-field section of JARVIS (JARVIS-FF) consists of thousands of automated LAMMPS based force-field calculations on DFT geometries. Some of the properties included in JARVIS-FF are energetics, elastic constants, surface energies, defect formations energies and phonon frequencies of materials.

SRM 2585 Organic Contaminants in House Dust - This Standard Reference Material (SRM) is intended for use in evaluating analytical methods for the determination of selected polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyl (PCB) congeners, chlorinated pesticides, and polybrominated diphenyl ether (PBDE) congeners in house dust and similar matrices. All of the constituents for which certified, reference, and information values are provided in SRM 2585 were naturally present in the dust material before processing.

SRM 972a Vitamin D Metabolites in Frozen Human Serum - This Standard Reference Material (SRM) is intended for use as an accuracy control in the critical evaluation of methods for determining the amount-of-substance concentration of vitamin D metabolites in human serum. This SRM can also be used as a quality assurance tool for assigning values to in-house control materials for these constituents. This data is public in the Certificate of Analysis for this material.

SRM 2973 Vitamin D Metabolites in Frozen Human Serum (High Level) - This Standard Reference Material (SRM) is intended for use as an accuracy control in the critical evaluation of methods for determining the amount-of-substance concentration of vitamin D metabolites in human serum. This SRM can also be used as a quality assurance tool for assigning values to in-house control materials for these constituents. This data is public in the Certificate of Analysis for this material.

This Standard Reference Material (SRM) is intended for use as a primary calibration standard for the quantitative determination of tellurium. A unit of SRM 3156 consists of five 10 mL sealed borosilicate glass ampoules of an acidified aqueous solution prepared gravimetrically to contain a known mass fraction of tellurium. The solution contains hydrochloric acid at a volume fraction of approximately 10 %, which is equivalent to an amount of substance concentration (molarity) of approximately 1.2 mol/L. This data is public in the Certificate of Analysis for this material.

SRM 3239 Isoflavones Calibration Solution - This Standard Reference Material (SRM) is intended primarily for use in calibration of instruments and techniques used for the determination of isoflavones. SRM 3239 consists of two solutions containing isoflavones at levels that reflect the mass fraction ratios found in soy products. This data is public in the Certificate of Analysis for this material.