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.

The Micronutrients Measurement Quality Assurance Program (MMQAP) was coordinated by the Chemical Sciences Division and supported measurement technology for selected fat- and water-soluble vitamins and carotenoids in human serum. This program was initiated in 1984 by the National Cancer Institute Division of Cancer Prevention and Control to ensure the long-term reliability of the measurements made while studying the possible cancer chemoprevention roles of these compounds.

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.

A method for the identification and determination of arsenosugars in the extract of kelp

SRM 1546a Meat Homogenate - This Standard Reference Material (SRM) is intended primarily for validation of methods for determining fatty acids, cholesterol, proximates, calories, elements, vitamins, and amino acids in canned meat products and similar materials. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The meat homogenate is a mixture of pork and chicken products blended together in a commercial process. A unit of SRM 1546a consists of four cans, each containing approximately 85 g of material.

SRM 1849a Infant/Adult Nutritional Formula - This Standard Reference Material (SRM) is intended primarily for validation of methods for determining proximates, fatty acids, cholesterol, vitamins, elements, amino acids, and nucleotides in infant and adult nutritional formulas and similar materials. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The SRM is a milk-based, hybrid infant/adult nutritional powder prepared by a manufacturer of infant formula and adult nutritional products.

SRM 2193a Calcium Carbonate pH Standard [used as saturated Ca(OH)2 solution] - This Standard Reference Material (SRM) is intended for use in preparing solutions for calibrating electrodes for pH measuring systems at pH values above 11.0. This lot of calcium carbonate (CaCO3) was selected for its low level of alkali metal impurities. However, this SRM is certified ONLY as a pH standard, NOT as a pure substance. A unit of SRM 2193a consists of 30 g of CaCO3. This data is public in the Certificate of Analysis for this material.