| # Training Data (Unit-Corrected) |
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|
| This directory contains molecular data with **corrected units** ready for DCMnet/PhysnetJax training. |
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| ## Data Corrections Applied |
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| ### 1. Atomic Coordinates (R) |
| - **Original**: Angstroms (verified) |
| - **Status**: ✓ Correct |
| - **Units**: Angstrom (ASE standard) |
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|
| ### 2. Energies (E) |
| - **Original**: Hartree |
| - **Converted**: eV (ASE standard) |
| - **Factor**: ×27.211386 |
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|
| ### 3. Forces (F) |
| - **Original**: Hartree/Bohr |
| - **Converted**: eV/Angstrom (ASE standard) |
| - **Factor**: ×51.42208 |
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|
| ## Data Splits |
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|
| - **Train**: 5600 samples (80%) |
| - **Valid**: 700 samples (10%) |
| - **Test**: 701 samples (10%) |
| - **Seed**: 42 (reproducible) |
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| ## Files |
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| ### Energy, Forces, and Dipoles |
| - `energies_forces_dipoles_train.npz` |
| - `energies_forces_dipoles_valid.npz` |
| - `energies_forces_dipoles_test.npz` |
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| Each contains: |
| - `R`: Atomic coordinates [Angstrom] |
| - `Z`: Atomic numbers [int] |
| - `N`: Number of atoms [int] |
| - `E`: Energies [eV] ← CONVERTED from Hartree |
| - `F`: Forces [eV/Angstrom] ← CONVERTED from Hartree/Bohr |
| - `Dxyz`: Dipole moments [e·Å] ← CONVERTED from Debye |
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| ## Units Summary (ASE Standard) |
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|
| | Property | Unit | Status | |
| |----------|------|--------| |
| | R (coordinates) | Angstrom | ✓ Correct | |
| | E (energy) | eV | ✓ Converted | |
| | F (forces) | eV/Angstrom | ✓ Converted | |
| | Dxyz (dipoles) | e·Å | ✓ Converted from Debye | |
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| ## Usage |
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|
| ```python |
| import numpy as np |
| |
| # Load training data |
| train_props = np.load('energies_forces_dipoles_train.npz') |
| |
| # All units are ASE-standard - ready to use! |
| R = train_props['R'] # Angstroms |
| E = train_props['E'] # eV |
| F = train_props['F'] # eV/Angstrom |
| Dxyz = train_props['Dxyz'] # e·Å (converted from Debye) |
| |
| Generated by: mmml.cli.fix_and_split |
| |
