NequIP with water data #203
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nisargjoshi10
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Hey all,
I am trying to develop a potential with water data. I have a dataset for 192 atoms water system from AIMD simulation in VASP at 330K temperature. I'm training 1000 frames and using 200 for validation. I am attaching the loss plots and my training script.
After training, I am using the potential to run a small simulation in lammps and observing temperature fluctuations at the end and also observing the radial distribution function plot. I am in the process of understanding the workflow, since I want to run a bunch of simulations with the trained potential. If you have any comments or suggestions please let me know and I can send any other required data to get optimum results.
Thanks for the help!
water_train.txt
Simulation script
Simulation results
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