lnnbig

Trained LJ potential cannot reproduce DFT pressure

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Hi Mingjian, Thank you very much for your continued support and for answering my questions. With the trained LJ coefficients for Si (sigma = 2.0629043239028659, epsilon = 1.5614870430532530) on dataset...

Zero stress tensors in NPT simulations

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I use the ANI-1xnr potential, outlined in a recent publication (Nat. Chem., 2024. https://doi.org/10.1038/s41557-023-01427-3), alongside TorchANI, to explore O-H fluids at 1000 K and 1 GPa. The simulation box comprises...

I ran the "07--2-Na-NEP" example using the offline version of MAGUS-2.0.3 ([link](https://gitlab.com/bigd4/magus/-/releases/2.0.3)) and installed NEP using: pip install git+https://github.com/bigd4/PyNEP.git. However, I encountered the following error: AttributeError: 'PyNEPCalculator' object has no...