Test set from W_LML-retrain dataset, containing bulk tungsten calculations. The W_LML-retrain dataset contains DFT calculations used in testing a linear-in-descriptor machine learning potential that a
<ul>Data employed to obtain the results contained in the manuscript "Antiaromatic non-alternant heterocyclic compounds as molecular wires".</ul> <ul>The methodology applied is a com
Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for
This combined experimental and computational study demonstrates how a metal center can drastically influence the reactivity of a coordinated ligand. We found that the consecutive formation of zerovale
