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pe, pf, pv = dp.eval(data["coord"], data["box"], atype) |
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Hello, I have 8000 single point frame multisystems of different structural layouts, I want to test those with the model I trained, but when I use :
item = ["coord","box","energy","force"]
data = {}
for i in item:
data[i] = np.load("../validation_data/Mo108S216H1_1/set.000/%s.npy"%i)
atype = np.loadtxt("../training_data/type.raw")
dp = DP("graph.pb")
pe, pf, pv = dp.eval(data["coord"][0], data["box"][0], atype)
#pe, pf, pv = dp.eval(data["coord"].reshape(1,-1,3), data["box"][0].reshape(1,3,3), atype)
print('orignal energy:%f'%data['energy'][0])
print('predicted energy:%f'%pe)
It only gives me a single test, I think I need to test every frame, how can I incorporate multisystems instead of systems.
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