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260 积分 2025-04-21 加入
Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density
3小时前
已完结
Predicting the Electron Density of Charged Systems Using Machine Learning
15天前
已完结
EAC-Net: Predicting Real-Space Charge Density via Equivariant Atomic Contributions
15天前
已完结
Efficient Sampling for Machine Learning Electron Density and Its Response in Real Space
1个月前
已完结
Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions
1个月前
已完结
Efficient Sampling for Machine Learning Electron Density and Its Response in Real Space
1个月前
已完结
Machine learning-enabled prediction of the electronic band-edge shapes and properties of 2D transition metal dichalcogenide alloys
1个月前
已完结
Transferable Dispersion-Aware Machine Learning Interatomic Potentials for Multilayer Transition Metal Dichalcogenide Heterostructures
1个月前
已完结
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models
1个月前
已完结
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
1个月前
已完结
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