The JARVIS Infrastructure is All You Need for
Materials Design
Kamal Choudhary
a,b,c
a
Material Measurement Laboratory, National Institute of Standards and Technology,
Gaithersburg, MD 20899, USA
b
Department of Materials Science and Engineering, Whiting School of Engineering, The
Johns Hopkins University, Baltimore, MD 21218, USA
c
Department of Electrical and Computer Engineering, Whiting School of Engineering,
The Johns Hopkins University, Baltimore, MD 21218, USA
Abstract
The Joint Automated Repository for Various Integrated Simulations (JARVIS)
is a unified platform for multiscale, multimodal, forward, and inverse materi-
als design. It integrates diverse theoretical and experimental approaches, in-
cluding density functional theory, quantum Monte Carlo, tight-binding, clas-
sical force fields, machine learning, microscopy, diffraction, and cryogenics,
across a wide range of materials. Emphasizing open access and reproducibil-
ity, JARVIS provides datasets, tools, benchmarks, and web applications that
are widely adopted by the materials community. By bridging computation
and experiment, JARVIS accelerates both fundamental research and real-
world materials innovation.
Contents
1 Introduction 4
2 Overview of the JARVIS Infrastructure 7
2.1 Core Components . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.1.1 Databases . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.1.2 Tools . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
2.1.3 Tutorials . . . . . . . . . . . . . . . . . . . . . . . . . . 9
2.1.4 Benchmarking Standards . . . . . . . . . . . . . . . . . 9
2.1.5 Outreach and Community Engagement . . . . . . . . . 11
2.2 Adhering to FAIR Principles . . . . . . . . . . . . . . . . . . . 11
Preprint submitted to Elsevier July 31, 2025
