Cluster Expansion tool for materials science and computational chemistry
pip install cleaseconda install -c conda-forge cleaseWhat's in CLEASE?
Everything you need to simulate materials. From constructing cluster expansion models to Monte Carlo sampling and comprehensive data analysis.
to advance materials science and computational chemistry.
Impact of hydrogen concentration for CO2 reduction on PdHx: A combination study of cluster expansion and kinetics analysis
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Impact of hydrogen concentration for CO2 reduction on PdHx: A combination study of cluster expansion and kinetics analysis
Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge, Heine Anton Hansen
CLEASE allowed the researchers to perform a systematic and comprehensive thermodynamic analysis that would have been computationally intractable if they had relied solely on DFT calculations for every possible structure.
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