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hper_a.h5

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hper_a.npz

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hper_b.h5

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hper_b.npz

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hyper_b.h5

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pol_dih_scan.npz

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pol_dih_scan_y.npz

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pol_dih_scan_z.npz

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splits/README.md

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+# Training Data (Unit-Corrected)
+
+This directory contains molecular data with **corrected units** ready for DCMnet/PhysnetJax training.
+
+## Data Corrections Applied
+
+### 1. Atomic Coordinates (R)
+- **Original**: Angstroms (verified)
+- **Status**: ✓ Correct
+- **Units**: Angstrom (ASE standard)
+
+### 2. Energies (E)
+- **Original**: Hartree
+- **Converted**: eV (ASE standard)
+- **Factor**: ×27.211386
+
+### 3. Forces (F)
+- **Original**: Hartree/Bohr
+- **Converted**: eV/Angstrom (ASE standard)
+- **Factor**: ×51.42208
+
+### 4. ESP Grid Coordinates (vdw_surface)
+- **Original**: Grid index space
+- **Fixed**: Physical Angstroms
+- **Conversion**: Applied proper grid spacing (0.25 Bohr = 0.132294 Å)
+
+## Data Splits
+
+- **Train**: 800 samples (80%)
+- **Valid**: 100 samples (10%)
+- **Test**: 101 samples (10%)
+- **Seed**: 42 (reproducible)
+
+## Files
+
+### Energy, Forces, and Dipoles
+- `energies_forces_dipoles_train.npz`
+- `energies_forces_dipoles_valid.npz`
+- `energies_forces_dipoles_test.npz`
+
+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
+
+### ESP Grids
+- `grids_esp_train.npz`
+- `grids_esp_valid.npz`
+- `grids_esp_test.npz`
+
+Each contains:
+- `R`: Atomic coordinates [Angstrom]
+- `Z`: Atomic numbers [int]
+- `N`: Number of atoms [int]
+- `esp`: ESP values [Hartree/e]
+- `vdw_surface`: Grid coordinates [Angstrom] ← FIXED
+- `vdw_grid`: Same as vdw_surface (backward compatibility)
+- `grid_dims`: Original cube dimensions (if available)
+- `grid_origin`: Original cube origins [Bohr] (if available)
+- `grid_axes`: Original cube axes (if available)
+- `Dxyz`: Dipole moments [e·Å] ← CONVERTED from Debye
+
+## Units Summary (ASE Standard)
+
+| Property | Unit | Status |
+|----------|------|--------|
+| R (coordinates) | Angstrom | ✓ Correct |
+| E (energy) | eV | ✓ Converted |
+| F (forces) | eV/Angstrom | ✓ Converted |
+| Dxyz (dipoles) | e·Å | ✓ Converted from Debye |
+| esp (values) | Hartree/e | ✓ Correct |
+| vdw_surface | Angstrom | ✓ Fixed |
+
+## Usage
+
+```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)
+
+# Load grid data (if available)
+train_grids = np.load('grids_esp_train.npz')
+esp = train_grids['esp']  # Hartree/e
+vdw_surface = train_grids['vdw_surface']  # Angstroms
+
+Generated by: mmml.cli.fix_and_split

splits/energies_forces_dipoles_test.npz

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splits/energies_forces_dipoles_train.npz

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splits/energies_forces_dipoles_valid.npz

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splits/grids_esp_test.npz

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splits/grids_esp_train.npz

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splits/grids_esp_valid.npz

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splits/split_indices.npz

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splits_ef/README.md

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+# Training Data (Unit-Corrected)
+
+This directory contains molecular data with **corrected units** ready for DCMnet/PhysnetJax training.
+
+## Data Corrections Applied
+
+### 1. Atomic Coordinates (R)
+- **Original**: Angstroms (verified)
+- **Status**: ✓ Correct
+- **Units**: Angstrom (ASE standard)
+
+### 2. Energies (E)
+- **Original**: Hartree
+- **Converted**: eV (ASE standard)
+- **Factor**: ×27.211386
+
+### 3. Forces (F)
+- **Original**: Hartree/Bohr
+- **Converted**: eV/Angstrom (ASE standard)
+- **Factor**: ×51.42208
+
+## Data Splits
+
+- **Train**: 4000 samples (80%)
+- **Valid**: 500 samples (10%)
+- **Test**: 501 samples (10%)
+- **Seed**: 42 (reproducible)
+
+## Files
+
+### Energy, Forces, and Dipoles
+- `energies_forces_dipoles_train.npz`
+- `energies_forces_dipoles_valid.npz`
+- `energies_forces_dipoles_test.npz`
+
+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
+
+## Units Summary (ASE Standard)
+
+| Property | Unit | Status |
+|----------|------|--------|
+| R (coordinates) | Angstrom | ✓ Correct |
+| E (energy) | eV | ✓ Converted |
+| F (forces) | eV/Angstrom | ✓ Converted |
+| Dxyz (dipoles) | e·Å | ✓ Converted from Debye |
+
+## Usage
+
+```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

splits_ef/energies_forces_dipoles_test.npz

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splits_ef/energies_forces_dipoles_train.npz

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splits_ef/energies_forces_dipoles_valid.npz

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splits_ef/split_indices.npz

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splits_ef00_t3/README.md

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+# Training Data (Unit-Corrected)
+
+This directory contains molecular data with **corrected units** ready for DCMnet/PhysnetJax training.
+
+## Data Corrections Applied
+
+### 1. Atomic Coordinates (R)
+- **Original**: Angstroms (verified)
+- **Status**: ✓ Correct
+- **Units**: Angstrom (ASE standard)
+
+### 2. Energies (E)
+- **Original**: Hartree
+- **Converted**: eV (ASE standard)
+- **Factor**: ×27.211386
+
+### 3. Forces (F)
+- **Original**: Hartree/Bohr
+- **Converted**: eV/Angstrom (ASE standard)
+- **Factor**: ×51.42208
+
+## Data Splits
+
+- **Train**: 5872 samples (80%)
+- **Valid**: 734 samples (10%)
+- **Test**: 735 samples (10%)
+- **Seed**: 42 (reproducible)
+
+## Files
+
+### Energy, Forces, and Dipoles
+- `energies_forces_dipoles_train.npz`
+- `energies_forces_dipoles_valid.npz`
+- `energies_forces_dipoles_test.npz`
+
+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
+
+## Units Summary (ASE Standard)
+
+| Property | Unit | Status |
+|----------|------|--------|
+| R (coordinates) | Angstrom | ✓ Correct |
+| E (energy) | eV | ✓ Converted |
+| F (forces) | eV/Angstrom | ✓ Converted |
+| Dxyz (dipoles) | e·Å | ✓ Converted from Debye |
+
+## Usage
+
+```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

splits_ef00_t3/energies_forces_dipoles_test.npz

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splits_ef00_t3/energies_forces_dipoles_train.npz

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splits_ef00_t3/energies_forces_dipoles_valid.npz

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splits_ef00_t3/split_indices.npz

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splits_ef0_sim/README.md

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+# Training Data (Unit-Corrected)
+
+This directory contains molecular data with **corrected units** ready for DCMnet/PhysnetJax training.
+
+## Data Corrections Applied
+
+### 1. Atomic Coordinates (R)
+- **Original**: Angstroms (verified)
+- **Status**: ✓ Correct
+- **Units**: Angstrom (ASE standard)
+
+### 2. Energies (E)
+- **Original**: Hartree
+- **Converted**: eV (ASE standard)
+- **Factor**: ×27.211386
+
+### 3. Forces (F)
+- **Original**: Hartree/Bohr
+- **Converted**: eV/Angstrom (ASE standard)
+- **Factor**: ×51.42208
+
+## Data Splits
+
+- **Train**: 5600 samples (80%)
+- **Valid**: 700 samples (10%)
+- **Test**: 701 samples (10%)
+- **Seed**: 42 (reproducible)
+
+## Files
+
+### Energy, Forces, and Dipoles
+- `energies_forces_dipoles_train.npz`
+- `energies_forces_dipoles_valid.npz`
+- `energies_forces_dipoles_test.npz`
+
+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
+
+## Units Summary (ASE Standard)
+
+| Property | Unit | Status |
+|----------|------|--------|
+| R (coordinates) | Angstrom | ✓ Correct |
+| E (energy) | eV | ✓ Converted |
+| F (forces) | eV/Angstrom | ✓ Converted |
+| Dxyz (dipoles) | e·Å | ✓ Converted from Debye |
+
+## Usage
+
+```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

splits_ef0_sim/energies_forces_dipoles_test.npz

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+size 152633

splits_ef0_sim/energies_forces_dipoles_train.npz

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splits_ef0_sim/energies_forces_dipoles_valid.npz

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splits_ef0_sim/split_indices.npz

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splits_ef0_t3/README.md

@@ -0,0 +1,67 @@
+# Training Data (Unit-Corrected)
+
+This directory contains molecular data with **corrected units** ready for DCMnet/PhysnetJax training.
+
+## Data Corrections Applied
+
+### 1. Atomic Coordinates (R)
+- **Original**: Angstroms (verified)
+- **Status**: ✓ Correct
+- **Units**: Angstrom (ASE standard)
+
+### 2. Energies (E)
+- **Original**: Hartree
+- **Converted**: eV (ASE standard)
+- **Factor**: ×27.211386
+
+### 3. Forces (F)
+- **Original**: Hartree/Bohr
+- **Converted**: eV/Angstrom (ASE standard)
+- **Factor**: ×51.42208
+
+## Data Splits
+
+- **Train**: 5872 samples (80%)
+- **Valid**: 734 samples (10%)
+- **Test**: 735 samples (10%)
+- **Seed**: 42 (reproducible)
+
+## Files
+
+### Energy, Forces, and Dipoles
+- `energies_forces_dipoles_train.npz`
+- `energies_forces_dipoles_valid.npz`
+- `energies_forces_dipoles_test.npz`
+
+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
+
+## Units Summary (ASE Standard)
+
+| Property | Unit | Status |
+|----------|------|--------|
+| R (coordinates) | Angstrom | ✓ Correct |
+| E (energy) | eV | ✓ Converted |
+| F (forces) | eV/Angstrom | ✓ Converted |
+| Dxyz (dipoles) | e·Å | ✓ Converted from Debye |
+
+## Usage
+
+```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

splits_ef0_t3/energies_forces_dipoles_test.npz

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+oid sha256:7385ec0bfbd1f6f1dc1027662a0e2653bf42ab5d1b4a61b6ad6bdcb9f81dd17c
+size 176864

splits_ef0_t3/energies_forces_dipoles_train.npz

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+size 1400958

splits_ef0_t3/energies_forces_dipoles_valid.npz

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splits_ef0_t3/split_indices.npz

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splits_ef_sim/README.md

@@ -0,0 +1,67 @@
+# Training Data (Unit-Corrected)
+
+This directory contains molecular data with **corrected units** ready for DCMnet/PhysnetJax training.
+
+## Data Corrections Applied
+
+### 1. Atomic Coordinates (R)
+- **Original**: Angstroms (verified)
+- **Status**: ✓ Correct
+- **Units**: Angstrom (ASE standard)
+
+### 2. Energies (E)
+- **Original**: Hartree
+- **Converted**: eV (ASE standard)
+- **Factor**: ×27.211386
+
+### 3. Forces (F)
+- **Original**: Hartree/Bohr
+- **Converted**: eV/Angstrom (ASE standard)
+- **Factor**: ×51.42208
+
+## Data Splits
+
+- **Train**: 5600 samples (80%)
+- **Valid**: 700 samples (10%)
+- **Test**: 701 samples (10%)
+- **Seed**: 42 (reproducible)
+
+## Files
+
+### Energy, Forces, and Dipoles
+- `energies_forces_dipoles_train.npz`
+- `energies_forces_dipoles_valid.npz`
+- `energies_forces_dipoles_test.npz`
+
+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
+
+## Units Summary (ASE Standard)
+
+| Property | Unit | Status |
+|----------|------|--------|
+| R (coordinates) | Angstrom | ✓ Correct |
+| E (energy) | eV | ✓ Converted |
+| F (forces) | eV/Angstrom | ✓ Converted |
+| Dxyz (dipoles) | e·Å | ✓ Converted from Debye |
+
+## Usage
+
+```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

splits_ef_sim/energies_forces_dipoles_test.npz

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