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Feat: support phonon tasks #89

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Merged
merged 16 commits into from
Feb 26, 2025
Merged

Feat: support phonon tasks #89

merged 16 commits into from
Feb 26, 2025

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anyangml
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@anyangml anyangml commented Feb 21, 2025

partially resolve #71

Co-authored-by: Chun Cai <amoycaic@gmail.com>
@anyangml anyangml merged commit ef17998 into main Feb 26, 2025
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@anyangml anyangml deleted the feat/support-phonon-tasks branch February 26, 2025 10:03
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anyangml commented Feb 28, 2025

@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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model smoothness test
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