The Materials Project -­ Completing the Space of Elastic and Piezoelectric Tensors

PI Name: 
Kristin Persson
PI Email: 
kapersson@lbl.gov
Institution: 
Lawrence Berkeley National Laboratory
Allocation Program: 
ALCC
Allocation Hours at ALCF: 
36 Million
Year: 
2016
Research Domain: 
Materials Science

The Materials Project is an effort to collect, catalogue, and organize materials properties in a  publicly  available  online  infrastructure.  In  order  to  further  the  collection  of  materials  properties,  this  project  supports  automated  high-­throughput  workflows  that  perform  and analyze  results  of  electronic  structure  simulations.  In  addition,  by  designing  open  and  efficient  user  interfaces  to  data,  the  project  will  enable  the  materials  science community  to  derive  new  insights  from  large,  high-­quality  datasets. The resources provided by ALCC will support an effort to compute, organize, and publicly disseminate elastic and piezoelectric tensors data such  that  the  discovery  of  materials  with  targeted  sets  of  these  properties  may  be  accelerated.