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Lattice energies and relaxed geometries for 2'707 organic molecular crystals and their 3'242 molecular components.

Rose Cersonsky1,2*, Maria Pakhnova1*, Edgar Engel3*, Michele Ceriotti1*

1 Laboratory of Computational Science and Modeling (COSMO), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

2 University of Wisconsin - Madison, Madison, Wisconsin, USA

3 TCM Group, Trinity College, Cambridge University, Cambridge, UK

* Corresponding authors emails: rose.cersonsky@wisc.edu, pahnova.ms@phystech.edu, e.a.engel@t-online.de, michele.ceriotti@epfl.ch
DOI10.24435/materialscloud:71-21 [version v1]

Publication date: Jan 09, 2023

How to cite this record

Rose Cersonsky, Maria Pakhnova, Edgar Engel, Michele Ceriotti, Lattice energies and relaxed geometries for 2'707 organic molecular crystals and their 3'242 molecular components., Materials Cloud Archive 2023.5 (2023), https://doi.org/10.24435/materialscloud:71-21


This data record contains the xyz-style files for 2'707 organic molecular crystals and their 3'202 molecular components. The crystals were initially taken directly from the Cambridge Structure Database, and the relaxations were computed and reported by [1]. This record contains an augmentation of a subset of this data, where we have identified the molecular constituents of each crystal, performed geometric relaxations using the same computational parameters, and identified the constituent functional groups. A full detail of methodology and provenance is included in the ESI of [2]. Each crystal and molecule has been relaxed using Quantum Espresso with the following parameters: the PBE exchange-correlation functional, the D2 dispersion correction, ultrasoft pseudopotentials with GIPAW reconstruction, and an equivalent plane-wave energy cutoff of 60 Ryd. We converged the energies within 1E-4 Ryd and forces below 1E-3 Ryd/Bohr, respectively, using MT-decoupling for the molecules to ensure no self-interaction. Furthermore, we compute the binding energy based on the lowest energy conformed represented in the dataset, ensuring comparability between crystals and co-crystals of similar stoichiometries without needing to obtain the global minimum conformation of each molecule.

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File name Size Description
19.5 MiB Please see the README for a description.
4.9 MiB Please see the README for a description.
4.3 MiB Please see the README for a description.
203.9 MiB Chemiscopes contained in molmotifs.matcloud.xyz. Each file is independently viewable on chemiscope.org.
1.4 MiB Pseudopotentials used for all computations.
1.6 KiB README file for the data entries.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.



Version history:

2023.5 (version v1) [This version] Jan 09, 2023 DOI10.24435/materialscloud:71-21