A Community Contribution Framework for Sharing Materials Data with Materials Project

TL;DR

This paper introduces MPContribs, a software framework that enables community members to contribute, organize, and analyze materials data within the Materials Project, fostering collaborative scientific discovery.

Contribution

The paper presents a novel infrastructure that supports complex community data submissions and integrates them with existing core data, enhancing collaborative materials research.

Findings

Supports complex data submissions and analyses

Provides RESTful API for data management and referencing

Enables programmatic and web-based data exploration

Abstract

As scientific discovery becomes increasingly data-driven, software platforms are needed to efficiently organize and disseminate data from disparate sources. This is certainly the case in the field of materials science. For example, Materials Project has generated computational data on over 60,000 chemical compounds and has made that data available through a web portal and REST interface. However, such portals must seek to incorporate community submissions to expand the scope of scientific data sharing. In this paper, we describe MPContribs, a computing/software infrastructure to integrate and organize contributions of simulated or measured materials data from users. Our solution supports complex submissions and provides interfaces that allow contributors to share analyses and graphs. A RESTful API exposes mechanisms for book-keeping, retrieval and aggregation of submitted entries, as well as persistent URIs or DOIs that can be used to reference the data in publications. Our approach isolates contributed data from a host project's quality-controlled core data and yet enables analyses across the entire dataset, programmatically or through customized web apps. We expect the developed framework to enhance collaborative determination of material properties and to maximize the impact of each contributor's dataset. In the long-term, MPContribs seeks to make Materials Project an institutional, and thus community-wide, memory for computational and experimental materials science.