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.

Standard Reference Material 1632d Trace Elements in Coal (Bituminous) - This Standard Reference Material (SRM) is intended primarily for use in the evaluation of techniques used in the analysis of coals and materials of a similar matrix. A unit of SRM 1632d consists of 50 g of bituminous coal that was ground to pass a 250 µm (60 mesh) sieve, homogenized, bottled under an argon atmosphere, and sealed in an aluminized bag. This data is public in the Certificate of Analysis for this material.

SRM 1635a Trace Elements in Coal (Subbituminous) - This Standard Reference Material (SRM) is intended primarily for the evaluation of techniques used in the analysis of coals and materials of a similar matrix. A unit of SRM 1635a consists of 50 g of subbituminous coal that was ground to pass a 250 µm (60 mesh) sieve, homogenized, bottled under an argon atmosphere, and sealed in an aluminized bag. This data is public in the Certificate of Analysis for this material.

Standard Reference Material 2682c Subbituminous Coal (Nominal Mass Fraction 0.5 % Sulfur) - This Standard Reference Material (SRM) is intended primarily for use in the evaluation of techniques used in the analysis of coals and materials of a similar matrix. A unit of SRM 2682c consists of 50 g of subbituminous coal that was ground to pass a 250 µm (60 mesh) sieve, homogenized, packaged in an amber glass bottle under an argon atmosphere, and then sealed in an aluminized bag. This data is public in the Certificate of Analysis for this material.

SRM 2683c Bituminous Coal (Nominal Mass Fraction 2 % Sulfur) - This Standard Reference Material (SRM) is intended primarily for use in the evaluation of techniques employed in the determination of sulfur, mercury, and chlorine in coal and materials of a similar matrix. A unit of SRM 2683c consists of 50 g of bituminous coal ground to pass a 250 µm (60 mesh) sieve, homogenized, packaged in an amber glass bottle under an argon atmosphere, and sealed in an aluminized bag. This data is public in the Certificate of Analysis for this material.

Standard Reference Material 2684c Bituminous Coal (Nominal Mass Fraction 3 % Sulfur) - This Standard Reference Material (SRM) is intended primarily for use in the evaluation of techniques used in the analysis of coals and materials of a similar matrix. A unit of SRM 2684c consists of 50 g of bituminous coal that was ground to pass a 212 µm (70 mesh) sieve, homogenized, packaged in an amber glass bottle under an argon atmosphere, and then sealed in an aluminized bag. This data is public in the Certificate of Analysis for this material.