ArticleScientific data2020
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules.
Article in Scientific data, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 46 papers.
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Who cites it
46 citing papers in PubMed.
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- qsGW quasiparticle and GW-BSE excitation energies of 133,885 molecules.Scientific data · 2026Article
- Long-range electrostatics for machine learning interatomic potentials is easier than we thought.The Journal of chemical physics · 2026Article
- Open Molecular Crystals 2025 (OMC25) dataset and models.Scientific data · 2026Article
- Structure prediction of porous organic crystals.RSC advances · 2026Article
- GW Approximation Coupled with Classical Fluctuating Charges and Dipoles.Journal of chemical theory and computation · 2026Article
- Gaussian Basis Sets for All-Electron Excited-State Calculations of Large Molecules.Journal of chemical theory and computation · 2026Article
- Machine learning spectroscopy to advance computation and analysis.Chemical science · 2025Review
- Structural Bias in Three-Dimensional Autoregressive Generative Machine Learning of Organic Molecules.Journal of chemical information and modeling · 2025Article
- COMPAS-4: A Data Set of (BN)Journal of chemical information and modeling · 2025Article
- PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals.Scientific data · 2025Article
- Beyond Quasi-Particle Self-ConsistentJournal of chemical theory and computation · 2025Article
- Beyond chemical structures: lessons and guiding principles for the next generation of molecular databases.Chemical science · 2025Review
- Learning non-local molecular interactions via equivariant local representations and charge equilibration.npj computational materials · 2025Article
- Data Generation for Machine Learning Interatomic Potentials and Beyond.Chemical reviews · 2024Review
- Quantum mechanical electronic and geometric parameters for DNA k-mers as features for machine learning.Scientific data · 2024Article
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Authors and funding
8 authors.
Funding
Abstract
Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets with realistic molecular geometries and spectral properties are rare. We here supply a diverse benchmark spectroscopy dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database (CSD), denoted OE62. Molecular equilibrium geometries are reported at the Perdew-Burke-Ernzerhof (PBE) level of density functional theory (DFT) including van der Waals corrections for all 62 k molecules. For these geometries, OE62 supplies total energies and orbital eigenvalues at the PBE and the PBE hybrid (PBE0) functional level of DFT for all 62 k molecules in vacuum as well as at the PBE0 level for a subset of 30,876 molecules in (implicit) water. For 5,239 molecules in vacuum, the dataset provides quasiparticle energies computed with many-body perturbation theory in the G
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.