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I got the raw data from ab metadynamics from cp2k. For consideration of differeniating the oxygen in the water and matrix to calculate the free energy surface (based on the coordination), I had respectively defined different element type Ow and O, although they were calculated based on the same O basis set and pseudonpotenital. As a result, the final raw data contained Ca, O, Si, Ow, and Hw various elements.
How could I combine the O and Ow as the unanimous element O in the system to train for a dp potential as Ca, O, Si, H?
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I got the raw data from ab metadynamics from cp2k. For consideration of differeniating the oxygen in the water and matrix to calculate the free energy surface (based on the coordination), I had respectively defined different element type Ow and O, although they were calculated based on the same O basis set and pseudonpotenital. As a result, the final raw data contained Ca, O, Si, Ow, and Hw various elements.
How could I combine the O and Ow as the unanimous element O in the system to train for a dp potential as Ca, O, Si, H?
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