Feat: support phonon tasks#89
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caic99
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Feb 25, 2025
caic99
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Feb 25, 2025
Antoine-Loew
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Feb 25, 2025
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Feb 26, 2025
caic99
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Co-authored-by: Chun Cai <amoycaic@gmail.com>
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@Antoine-Loew surprisingly, I am getting very different results from yours for ORB_v2. Perhaps because I did not do this drift_force = forces.sum(axis = 0)
for force in forces:
force -= drift_force / forces.shape[0]{'success_rate': 1.0, 'mae_max_freq': np.float64(309.1820361484202), 'mae_entropy': np.float64(967.2048728655901), 'mae_free_energy': np.float64(252.7656562162039), 'mae_heat_capacity': np.float64(295.0514422589036)} |
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partially resolve #71