Calculate electron density from a solution scattering profile
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Jan 24, 2025 - Python
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electron-density
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Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
descriptor crystallography machine-learning-library isosurface electron-density descriptor-learning hirshfeld-surface promolecule
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Nov 22, 2024 - Python
A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
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Sep 18, 2024 - Python
A comprehensive software for computing photon and charged particle interaction parameters
python atom nist gui python3 gamma electron-density eff protons estar mass-attenuation-coefficients pagex alpha-particles photon-mass-attenuation
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Dec 9, 2022 - Python
Code to support the paper: A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, and C. Corminboeuf, “Electron density learning of non-covalent systems”, Chem. Sci. 10, 9492 (2019)
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May 3, 2021 - Python
A proof-of-concept workflow for torch-based electron density learning
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Apr 3, 2023 - Python
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