Pdn Cluster Structure Optimization
Dataset, statistical learning-based energy model and structure optimization algorithms in Python for subnanometer Pd clusters supported on Ceria
Pd cluster structure dataset
The dataset contains Pdn cluster structures in the size range from 1 to 21.
Structure optimization algoirthms in cannoical ensembles
The detailed usage can be found in the links.
- Python version 3.6+
- Numpy: Used for vector and matrix operations
- Matplotlib: Used for plotting
- Scipy: Used for linear algebra calculations
- Pandas: Used to import data from Excel files
- Sklearn: Used for training machine learning models
- Seaborn: Used for plotting
- Networkx: Used for graph opertations
Wang, Y., Su, Y., Hensen, E. J. M., & Vlachos, D. G. (2020). Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization. ACS Nano. https://doi.org/10.1021/acsnano.0c06472