theoretical-chemistry topic

List theoretical-chemistry repositories

iodata

120
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44
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Python library for reading, writing, and converting computational chemistry file formats and generating input files.

verified publisher icon theochem

LModeA-nano

21
Stars
2
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calculate chemical bond strength in solids, surfaces and molecules

verified publisher icon smutao

PyVibMS

37
Stars
8
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A PyMOL plugin for visualizing vibrations in molecules and solids

verified publisher icon smutao

TenCirChem

58
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8
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Quantum computational chemistry based on TensorCircuit

verified publisher icon tencent-quantum-lab