DES5M

DESRES Data Sets (DES5M)
=========================================
Please see the original paper at https://doi.org/10.1038/s41597-021-00833-x for
more information about this dataset.

This package contains a datasets described by Donchev et al. [1]: DES5M, It
is presented as a CSV (DES5M.csv) and .mol files
(geometries/<system_id>/DES5M_<geom_id>.mol). Also included is a metadata
file DES5M_meta.csv, which contains a set of long-form column descriptions
replicating those in [1], as well as data types and units (when applicable) for
each column.

Manifest
--------
- DES5M.csv       : Extended dataset, containing interaction energies
                    calculated using SNS-MP2[2], MP2, HF, and SAPT0, as well as
                    dimer geometries.

- DES5M_meta.csv  : Long-form descriptions of the columns in DES5M, as well
                      as datatypes and units (when applicable) for each column

- LICENSE.txt     : License for using and redistributing the datasets
                    provided.

- README.md       : This file.

Loading the Datset
------------------
The datasets are presented as CSVs as a compromise between human-readability,
format uniformity, and parsing speed. While an almost uncountable number of
packages exist to read CSV files, we recommend using the python data analysis

References
----------
[1]  A. G. Donchev, A. G. Taube, E. Decolvenaere, C. Hargus, R. T. McGibbon,
      K.-H. Law, B. A. Gregersen, J.-L. Li, K. Palmo, K. Siva, M. Bergdorf,
      J. L. Klepeis, and D. E. Shaw. "Quantum chemical benchmark database of
      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,
      K.-H. Law, J.L. Klepeis, and D. E. Shaw. "Improving the accuracy of
      Moller-Plesset perturbation theory with neural networks"

[3]  M. K. Kesharwani, A. Karton, N. Sylvetsky, J. M. L. Nitai. "The S66
      non-covalent interactions benchmark reconsidered using explicitly
      correlated methods near the basis set limit."

License
-------
```
                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
Data Sets (DES370K, DES15K, DES5M, DESS66, and DESS66x8) with or without
modification, is permitted provided that the following conditions are met:

    * Redistributions of the data must retain the above copyright notice,
    this list of conditions, and the following disclaimer.

    * Redistributions in binary form must reproduce the above copyright
    notice, this list of conditions, and the following disclaimer in the
    documentation and/or other materials provided with the distribution.

Neither the name of D. E. Shaw Research nor the names of its contributors may
be used to endorse or promote products derived from this software without
specific prior written permission.

THIS SOFTWARE AND DATA ARE PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO,
THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE
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DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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