ArticleScientific data2021
Quantum chemical benchmark databases of gold-standard dimer interaction energies.
Article in Scientific data, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 41 papers.
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41 citing papers in PubMed.
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- Accurate density functional theory for noncovalent interactions in charged systems.Science advances · 2026Article
- Recent advances in machine learning and coarse-grained potentials for biomolecular simulations.Biophysical journal · 2026Review
- Microstructure & physicochemical properties dataset of NaCl-based salt mixtures for concentrating solar power.Scientific data · 2026Article
- A quantum chemical dataset of interacting molecular pairs for chemical reaction studies.Journal of cheminformatics · 2025Article
- Optimization of Lennard-Jones Parameters for Induced Dipole Polarizable Gaussian Multipole Force Field.The journal of physical chemistry. B · 2025Article
- Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules.Nature communications · 2025Article
- Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions.Nature communications · 2025Article
- Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields.Journal of the American Chemical Society · 2025Article
- Studying Noncovalent Interactions in Molecular Systems with Machine Learning.Chemical reviews · 2025Review
- Non-Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans.Journal of computational chemistry · 2025Article
- MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules.Journal of the American Chemical Society · 2025Article
- The QDπ dataset, training data for drug-like molecules and biopolymer fragments and their interactions.Scientific data · 2025Article
- MORE-Q, a dataset for molecular olfactorial receptor engineering by quantum mechanics.Scientific data · 2025Article
- Refinement of Atomic Polarizabilities for a Polarizable Gaussian Multipole Force Field with Simultaneous Considerations of Both Molecular Polarizability Tensors and In-Solution Electrostatic Potentials.Journal of chemical information and modeling · 2025Article
- Beyond chemical structures: lessons and guiding principles for the next generation of molecular databases.Chemical science · 2025Review
- Data Generation for Machine Learning Interatomic Potentials and Beyond.Chemical reviews · 2024Review
- Origin of the intermolecular forces that produce donor-acceptor stacks in π-conjugated charge-transfer complexes.Communications chemistry · 2024Article
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13 authors.
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Abstract
Advances in computational chemistry create an ongoing need for larger and higher-quality datasets that characterize noncovalent molecular interactions. We present three benchmark collections of quantum mechanical data, covering approximately 3,700 distinct types of interacting molecule pairs. The first collection, which we refer to as DES370K, contains interaction energies for more than 370,000 dimer geometries. These were computed using the coupled-cluster method with single, double, and perturbative triple excitations [CCSD(T)], which is widely regarded as the gold-standard method in electronic structure theory. Our second benchmark collection, a core representative subset of DES370K called DES15K, is intended for more computationally demanding applications of the data. Finally, DES5M, our third collection, comprises interaction energies for nearly 5,000,000 dimer geometries; these were calculated using SNS-MP2, a machine learning approach that provides results with accuracy comparable to that of our coupled-cluster training data. These datasets may prove useful in the development of density functionals, empirically corrected wavefunction-based approaches, semi-empirical methods, force fields, and models trained using machine learning methods.
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