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.

The Additive Manufacturing Benchmark Test Series (AM-Bench) is developing a continuing series of controlled benchmark tests, in conjunction with a conference series, with two initial goals: 1) to allow modelers to test their simulations against rigorous, highly controlled additive manufacturing benchmark test data, and 2) to encourage additive manufacturing practitioners to develop novel mitigation strategies for challenging build scenarios.

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.

These measurements were performed as part of the 2018 Additive Manufacturing Benchmark Test Series (AM-Bench), specifically supporting the melt pool geometry challenge (CHAL-AMB2018-02-MP) and cooling rate challenge (CHAL-AMB2018-02-CR).

These measurements were performed as part of the 2018 Additive Manufacturing Benchmark Test Series (AM-Bench). This dataset and the associated experiments are part of a continuing series of controlled benchmark tests, in conjunction with a conference series, with two initial goals, 1) to allow modelers of Additive Manufacturing processes to test their simulations against rigorous, highly controlled additive manufacturing benchmark test data, and 2) to encourage additive manufacturing practitioners to develop novel mitigation strategies for challenging build scenarios.

This dataset provides surface height data from nickel super alloy 625 experiment samples built through laser powder bed fusion additive manufacturing. The experiment methodically varied part position and orientation relative to the build plate and recoater blade and details of the experiment and dataset are available in a Journal of Research at NIST article.

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.

SolidWorks Part file (CAD file) for a CoCr "lattice" structure additively manufactured in a laser bed powder fusion (LPBF) system at NIST.