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materialscloud:2019.0023/v1
Published May 27, 2019 | Version v1
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Chemical Shifts in Molecular Solids by Machine Learning Datasets

Creators

  • 1. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
  • 2. Institut des Sciences et Génie Matériaux, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.

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Description

We present a database of energy and NMR chemical shifts DFT calculations of 2500 crystal organic solids. The structures contain only H/C/N/O atoms and were subject to all-atoms geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.

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References

Journal reference (Paper in which the method is described)
F.M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Nature communications 9(1), 4501 (2018), doi: 10.1038/s41467-018-06972-x