.. This file is autogenerated by dev/scripts/generate_page.py ANI-1ccx ======== .. grid:: 1 1 2 2 .. grid-item:: .. raw:: html :file: ../_static/visualisations/ANI-1ccx.html .. grid-item:: :class: info-card The ANI-1ccx dataset comprises an "optimally spanning" subset of the :doc:`/datasets/ANI-1x` dataset, with each structure being re-labelled with the total structure energy using the "gold standard" CCSD(T)/CBS level of theory. Internall, files are downloaded from `FigShare `__. .. code-block:: pycon >>> from load_atoms import load_dataset >>> load_dataset("ANI-1ccx") ANI-1ccx: structures: 489,571 atoms: 6,763,288 species: H: 45.52% C: 29.58% N: 15.30% O: 9.60% properties: per atom: (dft_forces) per structure: (1x_idx, cc_energy, dft_dipole, dft_energy) License ------- This dataset is licensed under the `CC0 `_ license. Citation -------- If you use this dataset in your work, please cite the following: .. code-block:: latex @article{Smith-19-07, title = { Approaching Coupled Cluster Accuracy with a General-Purpose Neural Network Potential through Transfer Learning }, author = { Smith, Justin S. and Nebgen, Benjamin T. and Zubatyuk, Roman and Lubbers, Nicholas and Devereux, Christian and Barros, Kipton and Tretiak, Sergei and Isayev, Olexandr and Roitberg, Adrian E. }, year = {2019}, journal = {Nature Communications}, volume = {10}, number = {1}, pages = {2903}, doi = {10.1038/s41467-019-10827-4}, } @article{Smith-20-05, title = { The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules }, author = { Smith, Justin S. and Zubatyuk, Roman and Nebgen, Benjamin and Lubbers, Nicholas and Barros, Kipton and Roitberg, Adrian E. and Isayev, Olexandr and Tretiak, Sergei }, year = {2020}, journal = {Scientific Data}, volume = {7}, number = {1}, pages = {134}, doi = {10.1038/s41597-020-0473-z}, } @article{Smith-18-05, title = { Less Is More: Sampling Chemical Space with Active Learning }, author = { Smith, Justin S. and Nebgen, Ben and Lubbers, Nicholas and Isayev, Olexandr and Roitberg, Adrian E. }, year = {2018}, journal = {The Journal of Chemical Physics}, volume = {148}, number = {24}, doi = {10.1063/1.5023802}, } Properties ---------- **Per-atom**: .. list-table:: :header-rows: 1 * - Property - Units - Type - Description * - :code:`dft_forces` - eV/Å - :class:`ndarray(N, 3) ` - force vectors (as labelled with :math:`\omega`\ B97x/6-31G(d)) **Per-structure**: .. list-table:: :header-rows: 1 * - Property - Units - Type - Description * - :code:`cc_energy` - eV - :class:`~float64` - energy of the structure (as labelled with CCSD(T)/CBS) * - :code:`dft_energy` - eV - :class:`~float64` - energy of the structure (as labelled with :math:`\omega`\ B97x/6-31G(d)) * - :code:`dft_dipole` - e Å - :class:`ndarray(3,) ` - dipole moment of the structure (as labelled with :math:`\omega`\ B97x/6-31G(d)) * - :code:`1x_idx` - - :class:`~int` - index of the structure in the :doc:`/datasets/ANI-1x` dataset Miscellaneous information ------------------------- ``ANI-1ccx`` is imported as an :class:`~load_atoms.atoms_dataset.LmdbAtomsDataset`: .. dropdown:: Importer script for :code:`ANI-1ccx` .. literalinclude:: ../../../src/load_atoms/database/importers/ani_1ccx.py :language: python .. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`ANI-1ccx` .. code-block:: yaml name: ANI-1ccx year: 2019 category: Benchmarks license: CC0 minimum_load_atoms_version: 0.3 format: lmdb description: | The ANI-1ccx dataset comprises an "optimally spanning" subset of the :doc:`/datasets/ANI-1x` dataset, with each structure being re-labelled with the total structure energy using the "gold standard" CCSD(T)/CBS level of theory. Internall, files are downloaded from `FigShare `__. citation: | @article{Smith-19-07, title = { Approaching Coupled Cluster Accuracy with a General-Purpose Neural Network Potential through Transfer Learning }, author = { Smith, Justin S. and Nebgen, Benjamin T. and Zubatyuk, Roman and Lubbers, Nicholas and Devereux, Christian and Barros, Kipton and Tretiak, Sergei and Isayev, Olexandr and Roitberg, Adrian E. }, year = {2019}, journal = {Nature Communications}, volume = {10}, number = {1}, pages = {2903}, doi = {10.1038/s41467-019-10827-4}, } @article{Smith-20-05, title = { The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules }, author = { Smith, Justin S. and Zubatyuk, Roman and Nebgen, Benjamin and Lubbers, Nicholas and Barros, Kipton and Roitberg, Adrian E. and Isayev, Olexandr and Tretiak, Sergei }, year = {2020}, journal = {Scientific Data}, volume = {7}, number = {1}, pages = {134}, doi = {10.1038/s41597-020-0473-z}, } @article{Smith-18-05, title = { Less Is More: Sampling Chemical Space with Active Learning }, author = { Smith, Justin S. and Nebgen, Ben and Lubbers, Nicholas and Isayev, Olexandr and Roitberg, Adrian E. }, year = {2018}, journal = {The Journal of Chemical Physics}, volume = {148}, number = {24}, doi = {10.1063/1.5023802}, } per_atom_properties: dft_forces: desc: force vectors (as labelled with :math:`\omega`\ B97x/6-31G(d)) units: eV/Å per_structure_properties: cc_energy: desc: energy of the structure (as labelled with CCSD(T)/CBS) units: eV dft_energy: desc: energy of the structure (as labelled with :math:`\omega`\ B97x/6-31G(d)) units: eV dft_dipole: desc: dipole moment of the structure (as labelled with :math:`\omega`\ B97x/6-31G(d)) units: e Å 1x_idx: desc: index of the structure in the :doc:`/datasets/ANI-1x` dataset representative_structure: 413_000