nablaDFT

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset (by AIRI-Institute)
Add to my DEV experience Benchmark Machine Learning molecular-modeling quantum-chemistry Dataset density-functional-theory dft
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AIRI-Institute/nablaDFT is an open source project licensed under MIT License which is an OSI approved license.

The primary programming language of nablaDFT is Python.

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