Spin-Aware Neural Network Interatomic Potential for Atomistic Simulation
Computational modeling is key in materials science for developing mechanistic insight that enables new applications. ab initio methods capture exceptional phenomenological richness to high numerical accuracy, but at high cost and limited scale. Empirical potentials are faster and scale better, but c...
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| Format: | Thesis |
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Massachusetts Institute of Technology
2022
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| Online Access: | https://hdl.handle.net/1721.1/139441 https://orcid.org/0000-0003-3228-977X |