HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | R3 (146) | 21.318 | 21.318 | 12.571 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R3 (146) | 20.943 | 20.943 | 12.430 | 90.00 | 90.00 | 120.00 | -3192.994 eV | 0.77% | Download CIF |
| MACE-OFF | R3 (146) | 21.018 | 21.018 | 12.302 | 90.00 | 90.00 | 120.00 | -310456.100 kJ/mol | 0.83% | Download CIF |
| UMA Best | R3 (146) | 21.318 | 21.318 | 12.572 | 90.00 | 90.00 | 120.00 | -3182.040 eV | 0.00% | Download CIF |
| GAFF+MACE | R3 (146) | 20.841 | 20.841 | 12.476 | 90.00 | 90.00 | 120.00 | -3192.955 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | R3 (146) | 20.880 | 20.880 | 12.219 | 90.00 | 90.00 | 120.00 | -310456.056 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | R3 (146) | 21.087 | 21.087 | 12.418 | 90.00 | 90.00 | 120.00 | -3181.890 eV | 0.56% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.