fix dataset card range rendering
Browse files
README.md
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# QMugsBin0X geometries
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This dataset contains 181,898 nonequilibrium molecular geometries derived from
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QMugs molecules with 10-
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Kohn--Sham calculations converged and labels were generated. The 31,582 raw
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geometries with nonconverged Kohn--Sham calculations are not included.
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This repository contains geometries only: no perturbed-Fock data,
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electronic-structure labels, energies, or forces are included.
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## Generation
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For each selected QMugs conformer, a Hessian was calculated at the xTB GFN-FF
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- Structures: 181,898
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- Total atoms: 4,731,831
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- Atoms per structure: 12-
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- Heavy atoms per structure: 10-
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- Elements: H, C, N, O, F
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| Split | Structures |
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# QMugsBin0X geometries
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This dataset contains 181,898 nonequilibrium molecular geometries derived from
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QMugs molecules with 10-15 heavy atoms. These are the structures for which
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Kohn--Sham calculations converged and labels were generated. The 31,582 raw
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geometries with nonconverged Kohn--Sham calculations are not included.
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## Generation
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For each selected QMugs conformer, a Hessian was calculated at the xTB GFN-FF
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- Structures: 181,898
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- Total atoms: 4,731,831
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- Atoms per structure: 12-46 (mean 26.0137)
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- Heavy atoms per structure: 10-15
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- Elements: H, C, N, O, F
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| Split | Structures |
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