Accelerate Crystal Structure Comparison with oneAPI
Our in-house C++ software, Ilum, has been extensively applied to our inner CSP process for structure similarity comparisons. However, the efficiency of this software previously constrained the time efficiency of CSP. Now, with the assistance of oneAPI Toolkits, Ilum boasts a remarkable 3x to 10x increase in speed, substantially reducing the computational cost.
Speaker(s)
Congcong Liu - Senior Researcher at Crystal Technology
Liu Congcong is a researcher from XtalPi Inc., focusing on improving the accuracy and efficiency of crystal structure prediction (CSP) process. Her work encompasses the engineering aspects of the solid-state nudged elastic band (SSNEB) method and the integration of machine learning within CSP. She is also a C++ engineer, responsible for the development and optimization of the packing similarity comparison software, Ilum, which boasts a speed several times greater than that of the comparable product.
