Just a few more images from my little pymol wrapper qc_pymol. These images show the electrostatic potential (ESP) of the ground state of uracil mapped onto the density using different isovalues. We start out close to the nuclei where the ESP is highly positive (purple). When we move away it becomes less positive (blue). And finally, we have a negative (orange) ESP at the oxygens and positive (blue) around the remaining molecule.
A Simple Solution for Machine Learning of Vector Quantities
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Effortlessly achieve rotationally invariant machine learning of vectors
with the rotate-predict-rotate (RPR) method. In brief: A Simple Solution
for Machin...
1 week ago
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