6 papers · ranked by Valyu relevance
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The rapid growth of worldwide computing power has transformed in silico chemistry into a discipline that is integrated into the daily work of many chemists. Nowadays, researchers find it increasingly straightforward to predict a wide range of molecular properties and chemi- cal processes at reasonable computational…
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This study presents a validation and refinement of the “yellow cards” error detection workflow that can be applied to any property connected to molecular structure. In our implementation the workflow employed 5 predictive models with each assigning a “yellow card” to 5% of the entries with worst prediction accuracy.…
Omer Markovitch, Juntian Wu, Otto Sijbren
Copying information is vital for life's propagation. Current life forms maintain a low error rate in replication using complex machinery to prevent and correct errors. However, primitive life had to deal with higher error rates, limiting its ability to evolve. Discovering mechanisms to reduce errors would alleviate…
Stefan Vuckovic
Nearly all electronic structure simulations begin with obtaining approximate geometries, making a systematic quantification of errors in approximate molecular structures of key importance. Recently, the geometric energy offset (GEO) framework based on a single and natural measure for quantifying and analysing these…
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Development of meta-generalized gradient approximations (meta-GGAs) has generally led to more accurate density-functional approximations, albeit ones that have more stringent requirements for the quadrature grids that are used to evaluate the exchange-correlation energy. Here, we demonstrate that grid-induced errors…
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Material properties calculated using density functional theory (DFT) are often corrected to more closely match experimental values, but the most common correction method has flaws that lead to unphysical results and false positives in the material discovery process. In this work, we show that these flaws stem from the…