Caleb Phillips

An open experimental database for exploring inorganic materials

The use of advanced machine learning algorithms in experimental materials science is limited by the lack of sufficiently large and diverse datasets amenable to data mining. If publicly open, such data resources would also enable materials research by scientists without access to expensive experimental equipment. Here, we report on our progress towards a publicly open High Throughput Experimental Materials (HTEM) Database (htem.nrel.gov). This database currently contains 140,000 sample entries, characterized by structural (100,000), synthetic (80,000), chemical (70,000), and optoelectronic (50,000) properties of inorganic thin film materials, grouped in >4,000 sample entries across >100 materials systems; more than a half of these data are publicly available. This article shows how the HTEM database may enable scientists to explore materials by browsing web-based user interface and an application programming interface. This paper also describes a HTE approach to generating materials data, and discusses the laboratory information management system (LIMS), that underpin HTEM database. Finally, this manuscript illustrates how advanced machine learning algorithms can be adopted to materials science problems using this open data resource.

Analysis of Application Power and Schedule Composition in a High Performance Computing Environment

As the capacity of high performance computing (HPC) systems continues to grow, small changes in energy management have the potential to produce significant energy savings. In this paper, we employ an extensive informatics system for aggregating and analyzing real-time performance and power use data to evaluate energy footprints of jobs running in an HPC data center. We look at the effects of algorithmic choices for a given job on the resulting energy footprints, and analyze application-specific power consumption, and summarize average power use in the aggregate. All of these views reveal meaningful power variance between classes of applications as well as chosen methods for a given job. Using these data, we discuss energy-aware cost-saving strategies based on reordering the HPC job schedule. Using historical job and power data, we present a hypothetical job schedule reordering that: (1) reduces the facilitys peak power draw and (2) manages power in conjunction with a large-scale photovoltaic array. Lastly, we leverage this data to understand the practical limits on predicting key power use metrics at the time of submission.

Leveraging Big Data Analysis Techniques for U.S. Vocational Vehicle Drive Cycle Characterization, Segmentation, and Development

Under a collaborative interagency agreement between the U.S. Environmental Protection Agency and the U.S. Department of Energy (DOE), the National Renewable Energy Laboratory (NREL) performed a series of in-depth analyses to characterize on-road driving behavior including distributions of vehicle speed, idle time, accelerations and decelerations, and other driving metrics of mediumand heavy-duty vocational vehicles operating within the United States. As part of this effort, NREL researchers segmented U.S. mediumand heavy-duty vocational vehicle driving characteristics into three distinct operating groups or clusters using real-world drive cycle data collected at 1 Hz and stored in NREL’s Fleet DNA database. The Fleet DNA database contains millions of miles of historical drive cycle data captured from mediumand heavy-duty vehicles operating across the United States. The data encompass existing DOE activities as well as contributions from valued industry stakeholder participants. For this project, data captured from 913 unique vehicles comprising 16,250 days of operation were drawn from the Fleet DNA database and examined. The Fleet DNA data used as a source for this analysis has been collected from a total of 30 unique fleets/ data providers operating across 22 unique geographic locations spread across the United States. This includes locations with topographies ranging from the foothills of Denver, Colorado, to the flats of Miami, Florida. This paper includes the results of the statistical analysis performed by NREL and a discussion and detailed summary of the development of the vocational drive cycle weights and representative transient drive cycles for testing and simulation. Additional discussion of known limitations and potential future work is also included.

A data mining approach to estimating rooftop photovoltaic potential in the US

ABSTRACT This paper aims to quantify the amount of suitable rooftop area for photovoltaic (PV) energy generation in the continental United States (US). The approach is data-driven, combining Geographic Information Systems analysis of an extensive dataset of Light Detection and Ranging (LiDAR) measurements collected by the Department of Homeland Security with a statistical model trained on these same data. The model developed herein can predict the quantity of suitable roof area where LiDAR data is not available. This analysis focuses on small buildings (1000 to 5000 square feet) which account for more than half of the total available rooftop space in these data (58%) and demonstrate a greater variability in suitability compared to larger buildings which are nearly all suitable for PV installations. This paper presents new results characterizing the size, shape and suitability of US rooftops with respect to PV installations. Overall 28% of small building roofs appear suitable in the continental United States for rooftop solar. Nationally, small building rooftops could accommodate an expected 731 GW of PV capacity and generate 926 TWh/year of PV energy on 4920  of suitable rooftop space which equates to 25% the current US electricity sales.

Prediction and characterization of application power use in a high-performance computing environment

Power use in data centers and high-performance computing (HPC) facilities has grown in tandem with increases in the size and number of these facilities. Substantial innovation is needed to enable meaningful reduction in energy footprints in leadership-class HPC systems. In this paper, we focus on characterizing and investigating application-level power usage. We demonstrate potential methods for predicting power usage based on a priori and in situ characteristics. Finally, we highlight a potential use case of this method through a simulated power-aware scheduler using historical jobs from a real scientific HPC system.