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.

Baseline Tailor is a software tool for using the United States government's Cybersecurity Framework and for tailoring the NIST Special Publication (SP) 800-53 security controls. Baseline Tailor generates output in an Extensible Markup Language (XML) format capturing a user's Framework Profile and tailoring choices.

A version of the Materials Data Vocabulary structured as Simple Knowledge Organization System (SKOS). The XML was originally created by the TemaTres software. This vocabulary describes the applicability to material science of records in the NIST Materials Resource Registry (NMRR - https://materials.registry.nist.gov/). The NMRR allows for the registration of materials resources, bridging the gap between existing resources and the end users.

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.