Materials Data Infrastructure

Laboratory: National Renewable Energy Laboratory (NREL)
Capability Expert(s): Kristin Munch and Robert White
Capability Details:
Title: Experimental and computational materials data infrastructure
Class: Computational Tools/Materials Data Infrastructure
Description: A data eco-system composed of a Laboratory Information Management System (LIMS) for handling experimental laboratory data and a Computational Materials Data System (CMDS) for managing high-throughput materials simulation data generated on NREL’s High-Performance Computer (HPC). The LIMS provides the ability to automatically harvest, translate and extract laboratory data into network-accessible databases. This creates analysis-ready data in a platform designed for data mining and collaboration. The LIMS has more than 1.2 million data files collected to date. The data produced through the LIMS can then merge with the CMDS for materials discovery through its automated capture of high-throughput materials simulation data into accessible databases, enabling advanced search, query and analysis on material properties, and flexible sharing of materials datasets among researchers.
Capability Bounds: The LIMS is focused on network-ready instrumentation. It can be expanded to support manual processes and data annotation. The CMDS focuses on materials calculations for certain materials characteristics and technology applications. The capability itself is the underlying data infrastructure, which can be reused and established for any computational materials data output.
Unique Aspects: The LIMS has the ability to autonomously collect data for archiving and processing. Researchers can also upload analyzed data into system. Additionally, it is capable of tracking samples and experimental projects. As far as we know, no other lab has this capability. The CMDS enables visual, interactive searches of material properties using chemical building blocks and material property ranges, in addition to a 3-D interactive molecular visualization functionality and data accessibility for the public.
Availability: These systems are currently available/hosted as a resource in the NREL ESIF High-Performance Computing data center. The LIMS is functioning on 38 lab instruments across 7 laboratories, and can be expanded to any instrumentation at NREL. The CMDS can be established as a focused capability for ElectroCat.

Handling Large and Complex Data in Photovoltaic research Institution Using a Custom Laboratory Information Management System,” R.R. White, K. Munch; MRS 2013 Fall Proceedings Vol. 1654.

Advanced Energy Materials, 4 (2014) 1301821. DOI: 10.1002/aenm.201301821.

Macromolecules, 46 (2013) 3367. DOI:10.1021/ma400238t.

Benefit: This materials data infrastructure can directly benefit the needs of ElectroCat by enabling the construction and aggregation of data repositories, and providing easily searchable public and partner databases for the ElectroCat consortium.

Materials data infrastructure