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.

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.

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.

The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are to provide a benchmark set of experimental data for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of gas-phase thermochemical properties. The data files linked to this record are a subset of the experimental data present in the CCCBDB.

This Standard Reference Material (SRM) is intended for use as a primary calibration standard for the quantitative determination of barium. A unit of SRM 3104a consists of five 10 mL sealed borosilicate glass ampoules of an acidified aqueous solution prepared gravimetrically to contain a known mass fraction of barium. The solution contains nitric acid at a volume fraction of approximately 1 %, which is equivalent to a concentration (molarity) of approximately 0.16 mol/L. 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 cerium. A unit of SRM 3110 consists of five 10 mL sealed borosilicate glass ampoules of an acidified aqueous solution prepared gravimetrically to contain a known mass fraction of cerium. The solution contains nitric acid at a mass fraction of approximately 16 %. This data is public in the Certificate of Analysis for this material.