nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset.
Khrabrov K, Shenbin I, Ryabov A, Tsypin A, Telepov A, Alekseev A, Grishin A, Strashnov P, Zhilyaev P, Nikolenko S, Kadurin A.
Khrabrov K, et al. Among authors: ryabov a.
Phys Chem Chem Phys. 2022 Nov 2;24(42):25853-25863. doi: 10.1039/d2cp03966d.
Phys Chem Chem Phys. 2022.
PMID: 36279016