ChemEnv

ChemEnv identifies coordination environments in crystal structures, providing unbiased assessments that are robust to small crystallographic distortions and implemented within the pymatgen package.

Key Features:

• Unbiased analysis: Algorithmic identification of coordination environments is designed to avoid biases introduced by minor structural distortions.
• Speed and efficiency: Optimized processing enables rapid analysis suitable for high-throughput studies of large crystal-structure datasets.
• Robust implementation: The method maintains consistent performance across diverse crystallographic datasets.
• Integration with pymatgen: ChemEnv algorithms are implemented as part of the pymatgen software library for materials analysis.

Scientific Applications:

• Material discovery: Characterizing coordination environments to support identification of materials with target properties.
• Crystallographic research: Improving the accuracy of local environment assignments in crystal-structure analyses.
• Database analysis: Enabling large-scale studies and meta-analyses of coordination environments across structural databases.

Methodology:

Algorithms implemented in pymatgen perform coordination environment identification with an unbiased assessment scheme that is robust to small structural distortions and optimized for rapid, high-throughput analysis.