CLEASE (Cluster Expansion in Atomic Simulation Environment)
CLEASE is a powerful, open-source Python package designed for the study of thermodynamic properties in disordered materials. It significantly streamlines the process of constructing and applying cluster expansion models, a crucial tool in computational materials science
CLEASE: A powerful tool for materials science
As a widely adopted tool in the computational materials community, CLEASE provides a comprehensive suite of functionalities for materials research, from generating training structures to performing Monte Carlo simulations.
Its robust development is evidenced by over 1,300 commits on its main repository, reflecting continuous improvement and active maintenance by its developers. Furthermore, CLEASE has been downloaded more than 800,000 times, highlighting its significant impact and widespread use within the scientific community. CLEASE's flexibility, combined with its integration into the Atomic Simulation Environment (ASE), has made it an indispensable resource for researchers aiming to accelerate the understanding and discovery of new materials.
Pioneering materials discovery
The success and methodologies pioneered by projects like CLEASE have laid the groundwork for further innovation in materials research. Jinhyun Chang (CTO & Co-founder at PhaseTree), a key contributor to CLEASE and an Associate Professor at the Technical University of Denmark (DTU), has spearheaded this evolution through the founding of PhaseTree in 2021.
PhaseTree builds upon advanced computational simulations, laboratory automation, and artificial intelligence to dramatically accelerate the discovery and development of novel materials for the energy industry, pushing the boundaries of what's possible in materials science.