ALKEMIE:
An Intelligent Computational Platform for Accelerating Materials Discovery and Design
Zhimei
Sun1,2*,
Guanjie Wang1,2, Liyu Peng1,2, Kaiqi Li1,2
1 School
of Materials Science and Engineering, Beihang University, Beijing 100191,
China.
2 Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191, China.
ABSTRACT: Developing new materials with target properties via the traditional trial-and-error ways (“Edison Style”) is cost-inefficient, and sometimes ends up with fruitlessness, therefore, simulation-driven materials design plays an important role in the past decades. Nevertheless, the advent of the era of data-driven material science requires an intelligent computational platform to accelerate the discovery and design for advanced materials. Here, we present an opensource computational platform named as ALKEMIE, acronyms for Artificial Learning and Knowledge Enhanced Materials Informatics Engineering, which enables easy access of data-driven techniques to broad communities. ALKEMIE is incorporated with three key components for the computational design of materials for the forthcoming data-driven sciences: data generation via high-throughput calculations, data management and data mining via machine learning models. More importantly, ALKEMIE has an elaborately designed user-friendly graphical user-interface which makes the workflow and dataflow more maneuverable and transparent, facilitating its easy-to-use for scientists with broad backgrounds. Finally, we will introduce the cases of ALKEMIE in phase-change, electrode and electrocatalytic materials.
Keywords: ALKEMIE; Intelligent computational platform; Phase-change materials; Electrode materials; Electrocatalytic materials.
Dr. Zhimei Sun is currently a Changjiang Professor at Beihang University, China. She obtained her PhD degree in Materials Science in 2002, after which she worked at RWTH Aachen University (Germany) as a full-position researcher and then at Uppsala University (Sweden) as a research associate from 2002-2007. In June 2007 Dr. Sun joined the faculty of Xiamen University (China) as a professor in Materials Science, and in August 2013 Prof. Sun left Xiamen University and joined the faculty of Beihang University. Her research interests are computational materials science (especially in the scales of first-principles calculations and molecular dynamics), semiconductor materials and high-performance structural materials etc.