| Step 1: Building forces dataset... |
| Dataset exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz |
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| Step 2: Running DFPT at q=Gamma... |
| DFPT output exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dfpt/ph.out |
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| Step 3: NequIP training... |
| --skip-training: using existing checkpoint: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04/best.ckpt |
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| Step 4: Compiling model... |
| Compiled model exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/diamond_ase.nequip.pth |
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| Step 5: Running phonopy + NequIP at Gamma... |
| Running phonopy + NequIP in deeph env ... |
| /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:28: DeprecationWarning: PhonopyAtoms.get_chemical_symbols() is deprecated. Use symbols attribute instead. |
| a = Atoms(symbols=sc.get_chemical_symbols(), |
| /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:29: DeprecationWarning: PhonopyAtoms.get_positions() is deprecated. Use positions attribute instead. |
| positions=sc.get_positions(), |
| /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:30: DeprecationWarning: PhonopyAtoms.get_cell() is deprecated. Use cell attribute instead. |
| cell=sc.get_cell(), pbc=True) |
| Phonopy: 1 displacements (128 atoms each) |
| [1/1] |F|max=0.3194 eV/A |
| Gamma freqs written to /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_freqs.json |
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| Step 6: Comparing phonons... |
| Mode DFPT (THz) DFPT (cm-1) ML (THz) ML (cm-1) Err (cm-1) |
| ----------------------------------------------------------------- |
| 1 6.9242 230.97 -0.0000 -0.00 -230.97 |
| 2 6.9242 230.97 -0.0000 -0.00 -230.97 |
| 3 6.9242 230.97 -0.0000 -0.00 -230.97 |
| 4 40.9717 1366.67 38.8626 1296.32 -70.35 |
| 5 40.9717 1366.67 38.8626 1296.32 -70.35 |
| 6 40.9717 1366.67 38.8626 1296.32 -70.35 |
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| Optical: DFPT=23.95 THz, ML=38.86 THz, err=+62.3% |
| Saved: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/phonon_comparison.png |
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| train_force.py done. |
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