Researchers publish 31,618 molecules with potential for energystorage in batteries DIFFERenergy NaturePortfolio
The data in RedDB is generated from either first-principles or regression models, both of which are entirely parameterized. The data generated from such models is not stochastic and it is possible to reproduce it to numerical precision by using the parameters discussed above. In addition, reliability of the modelling data can also be interpreted in terms of its accuracy with respect to measurements from experiments.
High accuracy for the two types of DFT calculations, OPT and SPE, was ensured by choosing tight convergence criteria for the various sub-routines in the Jaguar software package, as was described above. Further details on the systematic effect of these parameters can be found in the Jaguar documentation. Nevertheless, critical failures in convergence can result in spurious data that is unfit for further usage.
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