DOI: 10.5281/zenodo.5676283
title: DESS66 and DESS66x8

description: DESRES Data Sets (DESS66 and S66x8)<br> =========================================<br> Please see the original paper at https://doi.org/10.1038/s41597-021-00833-x for<br> more information about this dataset. This package contains two datasets described by Donchev et al. [1]: DESS66 and DESS66x8, they are presented as CSVs (.../DESS66.csv and .../DESS66x8.csv) and .mol files<br> (.../geometries/&lt;system_id&gt;/DESS66[x8]_&lt;geom_id&gt;.mol). Also included is for each is a metadata<br> file DESS66[x8]_meta.csv, which contains a set of long-form column descriptions<br> replicating those in [1], as well as data types and units (when applicable) for<br> each column. Manifest<br> --------<br> - DESS66.csv : S66 geometries computed in the same style as DES370K,<br> containing interaction energies calculated using CCSD(T),<br> MP2, HF, and SAPT0, as well as dimer geometries, and<br> silver-standard [3] reference values. - DESS66_meta.csv : Long-form descriptions of the columns in DESS66, as well<br> as datatypes and units (when applicable) for each column<br> <br> - DESS66x8.csv : S66x8 geometries computed in the same style as DES370K,<br> containing interaction energies calculated using<br> CCSD(T), MP2, HF, and SAPT0, as well as dimer<br> geometries, and bronze-standard [3] reference values. - DESS66x8_meta.csv : Long-form descriptions of the columns in DESS66x8, as<br> well as datatypes and units (when applicable) for each<br> column - LICENSE.txt : License for using and redistributing the datasets<br> provided. - README.md : This file. Loading the Datset<br> ------------------<br> The datasets are presented as CSVs as a compromise between human-readability,<br> format uniformity, and parsing speed. While an almost uncountable number of<br> packages exist to read CSV files, we recommend using the python data analysis References<br> ----------<br> [1] A. G. Donchev, A. G. Taube, E. Decolvenaere, C. Hargus, R. T. McGibbon,<br> K.-H. Law, B. A. Gregersen, J.-L. Li, K. Palmo, K. Siva, M. Bergdorf,<br> J. L. Klepeis, and D. E. Shaw. "Quantum chemical benchmark database of<br> dimer interaction energies at a “gold standard” level of accuracy" [2] R. T. McGibbon, A. G. Taube, A. G. Donchev, K. Siva, F. Fernandez, C. Hargus,<br> K.-H. Law, J.L. Klepeis, and D. E. Shaw. "Improving the accuracy of<br> Moller-Plesset perturbation theory with neural networks" [3] M. K. Kesharwani, A. Karton, N. Sylvetsky, J. M. L. Nitai. "The S66<br> non-covalent interactions benchmark reconsidered using explicitly<br> correlated methods near the basis set limit." License<br> -------<br> ```<br> DESRES DATA SETS LICENSE AGREEMENT Copyright 2020, D. E. Shaw Research. All rights reserved. Redistribution and use of electronic structure data released in the DESRES<br> Data Sets (DES370K, DES15K, DES5M, DESS66, and DESS66x8) with or without<br> modification, is permitted provided that the following conditions are met: * Redistributions of the data must retain the above copyright notice,<br> this list of conditions, and the following disclaimer. * Redistributions in binary form must reproduce the above copyright<br> notice, this list of conditions, and the following disclaimer in the<br> documentation and/or other materials provided with the distribution. Neither the name of D. E. Shaw Research nor the names of its contributors may<br> be used to endorse or promote products derived from this software without<br> specific prior written permission. THIS SOFTWARE AND DATA ARE PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS<br> "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO,<br> THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE<br> ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE<br> FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL<br> DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR<br> SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER<br> CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,<br> OR TORT (INCLUDINGNEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE<br> OF THIS SOFTWARE AND/OR DATA, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.<br>