Fast clustering of equivalent structures in crystal structure prediction.
Bouke P. van EijckJan KroonPublished in: J. Comput. Chem. (1997)
Keyphrases
- clustering algorithm
- clustering method
- prediction accuracy
- data clustering
- neural network
- k means
- structural features
- complex structures
- hierarchical clustering
- predictive clustering trees
- hierarchical structures
- structural analysis
- tree structures
- categorical data
- prediction error
- prediction model
- structural information
- cluster analysis
- outlier detection
- probabilistic model
- data structure
- social networks