This is the initial version of Pcat.
Including basic plot methods, pre-processing, post-processing, workflow of cluster expasion with simulated anealing, workflow of graph neural network with multitasking genetic algorithm.
install
python setup.py install
Publications using Pcat
Cluster expansion with Monte Carlo simulated annealing method was applied in metal alloy hydride. The code can be found in the folder project_ce_mcsa and the details can be found in this paper:
[1] High-throughput compositional screening of PdMH hydrides on CO2 reduction.
Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge and Heine Anton Hansen. 2023
Graph neural network with multitasking genetic algorithm method was applied in PdxTi1-xHy with adsorbates. The code can be found in the folder project_ml_ga and the details can be found in this paper:
[2] Graph neural network-accelerated multitasking genetic algorithm for optimizing PdTiH surface under different CO2 reduction reaction condition.
Changzhi Ai, Shuang Han, Xin Yang, Tejs Vegge and Heine Anton Hansen.