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Prediction of VSEPR bond angle & molecular shape using gradient descent.

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VSEPR_angle_pytorch

Predict the VSEPR bond angle & molecular shape with the given number of atoms, using gradient descent.

(*The code assumes that all bonds are identical and the bond length is 1.)

Requirements: numpy, pytorch, tqdm, matplotlib

python vsepr_angle.py --n_atom 7

→ pentagonal bipyramid

스크린샷, 2023-12-16 14-41-11

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Prediction of VSEPR bond angle & molecular shape using gradient descent.

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