12 lines
285 B
Text
12 lines
285 B
Text
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum
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chemistry.
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Currently available compute backends for single results are:
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* Quantum Chemistry:
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* Psi4
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* AI Evaluation:
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* TorchANI
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* Molecular Mechanics:
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* RDKit
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WWW: https://github.com/MolSSI/QCEngine
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