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 | P-1 (2) | 9.462 | 12.881 | 12.911 | 108.21 | 108.53 | 107.42 | - | - | Download CIF |
| MACE | P-1 (2) | 9.135 | 12.655 | 12.814 | 116.79 | 96.33 | 107.84 | -830.646 eV | 2.96% | Download CIF |
| MACE-OFF | P-1 (2) | 9.114 | 12.447 | 12.757 | 116.53 | 95.24 | 107.62 | -94450.161 kJ/mol | 3.39% | Download CIF |
| UMA | P-1 (2) | 9.420 | 12.826 | 12.875 | 116.67 | 96.86 | 108.09 | -827.520 eV | 2.12% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 9.119 | 12.731 | 12.745 | 107.79 | 109.08 | 107.45 | -830.667 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.075 | 12.464 | 12.736 | 116.92 | 94.43 | 107.37 | -94450.153 kJ/mol | 3.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.263 | 12.668 | 12.837 | 117.12 | 94.55 | 107.38 | -827.503 eV | 2.84% | 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.