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SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
Download from doi.orgPsi4 1.4: Open-source software for high-throughput quantum chemistry
Download from aip.scitation.orgExploring N-Glycan Conformers: Assessment of Enhanced Sampling Algorithms
Download from doi.orgCoarse graining of force fields for metal–organic frameworks
UploadReplica State Exchange Metadynamics for Improving the Convergence of Free Energy Estimates
UploadExceptionally low shear modulus in a prototypical imidazole-based metal-organic framework.
Download from discovery.ucl.ac.ukPrediction on the existence and chemical stability of cuprous fluoride
Download from doi.orgComparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks
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