Basin-Size Mapping: Prediction of Metastable Polymorph Synthesizability Across TaC–TaN Alloys
The sizes of the basins of attraction on the potential energy surface are helpful indicators in
determining the experimental synthesizability of metastable phases. In principle, these …
determining the experimental synthesizability of metastable phases. In principle, these …
Best of two worlds: Cartesian sampling and volume computation for distance-constrained configuration spaces using Cayley coordinates
Y Zhang, M Sitharam - arXiv preprint arXiv:2408.16946, 2024 - arxiv.org
Volume calculation of configurational spaces acts as a vital part in configurational entropy
calculation, which contributes towards calculating free energy landscape for molecular …
calculation, which contributes towards calculating free energy landscape for molecular …
Star-shaped space of solutions of the spherical negative perceptron
Empirical studies on the landscape of neural networks have shown that low-energy
configurations are often found in complex connected structures, where zero-energy paths …
configurations are often found in complex connected structures, where zero-energy paths …