RDF in AIMD is different from RDF in deepmd #2649
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ChenXianSeng1
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No description of the coverage of data and the MD conditions. We cannot give you suggestion. In general, you may follow https://docs.deepmodeling.com/projects/deepmd/en/master/troubleshooting/precision.html to check the accuracy of your model . |
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Summary
The RDF I computed with AIMD in vasp is different from the RDF computed by the model I ran with deppmd.
DeePMD-kit Version
2.2.2
TensorFlow Version
2.9.0
Python Version, CUDA Version, GCC Version, LAMMPS Version, etc
No response
Details
The RDF I computed with AIMD in vasp is different from the RDF computed in lammps for the model I ran with deppmd.
The following is the input file for AIMD：
The following is the input file for lammps：
The following is the error analysis of the deepmd model：
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