manny405/mcse
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
Analyze and manipulate thousands of molecular crystal structures quickly and efficiently. You provide common geometry file formats, and this tool automatically identifies the individual molecules within the crystal, standardizes their positions, and performs complex analyses. This is ideal for computational chemists, materials scientists, and researchers working with molecular crystals.
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Use this if you need to process, analyze, and compare large datasets of molecular crystal geometries to understand their properties and behaviors.
Not ideal if you are working primarily with amorphous materials, inorganic crystals, or need to perform quantum mechanics simulations rather than structural analysis.
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15
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1
Language
Python
License
Apache-2.0
Category
Last pushed
May 30, 2022
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