What are the Key Features of Pymatgen for Catalysis?
Key features of Pymatgen that are valuable for catalysis include:
Structure Manipulation: Tools for creating, modifying, and analyzing crystallographic structures. Data Mining: Facilities for extracting and analyzing data from various databases like the Materials Project. High-Throughput Screening: Automation capabilities for running large-scale computational experiments. Surface Analysis: Specific tools for analyzing surfaces, which are crucial in heterogeneous catalysis.
