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bytedance / bamboo

BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field tailored for accurate and practical electrolyte simulations.
GNU General Public License v2.0
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How to draw the ssip figure? #3

Open stargolike opened 1 week ago

stargolike commented 1 week ago

Hello, dear devoloper. i read your paper and i want to repeat it. but i can't find the coding how to draw the ssip like this. could you publish the drawing code? image

muzhenliang commented 6 days ago

Thank you for your interest. I can explain how to implement it, but I currently don't have plans to open-source this code. First, extract position and charge information from trajectories outputted by LAMMPS, then convert them into numpy format using a Python script. Use empirical rules to identify the structural type of each molecule, group them to tally corresponding charges, and visualize them using matplotlib to generate the images. If you have experience with Python, you can implement all functionalities similar with ChatGPT-like tools within 1-3 days. Thank you again for your interest.