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molecular_data_explorer
molecular_data_explorer PublicPython script to create a web app with Dash to visualize molecular data and molecular geometries
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Benchmarking reaction representations for the learning of reaction barriers
- xtb_ase_io_calculator Public Forked from rlaplaza/xtb_ase_io_calculator
ASE I/O calculator child class for the xTB code of Grimme and coworkers.
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