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Transition1x - a dataset for building generalizable reactive machine learning potentials

Scientific Data
2022-12-24 | Journal article
DOI: 10.1038/s41597-022-01870-w
Contributors: Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Jonas Busk; Ole Winther
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NeuralNEB—neural networks can find reaction paths fast

Machine Learning: Science and Technology
2022-12-01 | Journal article
DOI: 10.1088/2632-2153/aca23e
Contributors: Mathias Schreiner; Arghya Bhowmik; Tejs Vegge; Peter Bjørn Jørgensen; Ole Winther
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