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.

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.

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

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.

We present the development of pyLLE, a freely accessible Lugiato-Lefever equation solver programmed in Python and Julia and optimized for the simulation of microresonator frequency combs. Examples illustrating its operation and performance are presented.

The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe (FIZ) and the National Institute of Standards and Technology (NIST). Components and devices used in a broad spectrum of technology sectors such as health care, communications, energy and electronics are manufactured from crystalline materials; the development of advanced crystalline materials requires accurate crystal-structure data.

SRM 1950 Metabolites in Frozen Human Plasma - This Standard Reference Material (SRM) is intended primarily for validation of methods for determining metabolites such as fatty acids, electrolytes, vitamins, hormones, and amino acids in human plasma and similar materials. This SRM can also be used for comparison of measurement technologies used in metabolomic studies and for quality assurance when assigning values to in-house reference materials. This SRM is intended to represent "normal" human plasma.

SRM 2384 Baking Chocolate - This Standard Reference Material (SRM) is intended primarily for use in validating methods for determining proximates, fatty acids, calories, vitamins, elements, catechins, caffeine, and theobromine in baking chocolate and similar matrices. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The SRM is baking chocolate prepared from 100 % cocoa beans by a manufacturer of baking chocolate and consists of a single production lot.

SRM 2387 Peanut Butter - This Standard Reference Material (SRM) is intended primarily for use in validating methods for determining proximates, fatty acids, calories, vitamins, elements, amino acids, aflatoxins, and acrylamide in peanut butter and similar matrices. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The SRM is a creamy peanut butter prepared by a manufacturer of peanut butter products. A unit of SRM 2387 consists of three jars of peanut butter containing 170 g each.

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.