Scripts and Jupyter Notebooks Required to Apply the Force-Field Calculations, Pharmaceutical Relevance Approaches and Analyses Reported in the Following Publication: "Evaluation of force-field calculations of lattice energies on a large public dataset, assessment of pharmaceutical relevance and comparison to density functional theory"

Marchese Robinson, Richard Liam; Geatches, Dawn; Morris, Chris; MacKenzie, Rebecca; Maloney, Andrew G.P.; Moldovan, Alexandru;
  • Publisher: Zenodo
  • Related identifiers: doi: 10.5281/zenodo.2559244, doi: 10.5281/zenodo.3345659, doi: 10.5281/zenodo.2540333
  • Subject: ADDoPT | Pharmaceutical Relevance Approaches | density | lattice energies | source code | AMSCI | project | relevance | assessment | force-field calculations | manuscript | UK | Science Policy | Biophysics | dataset
    • FOR: 69999 Biological Sciences not elsewhere classified | 39999 Chemical Sciences not elsewhere classified

<p>This archive presents all source code required to automatically prepare crystal structures from the Cambridge Structural Database for lattice energy calculations, apply the calculations of lattice energies, using Materials Studio, and subsequent analyses, including a... View more
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