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) | 8.134 | 8.462 | 13.611 | 96.11 | 98.46 | 112.79 | - | - | Download CIF |
| MACE | P-1 (2) | 7.880 | 8.060 | 13.058 | 97.33 | 95.66 | 110.65 | -537.315 eV | 2.56% | Download CIF |
| MACE-OFF | P-1 (2) | 8.021 | 8.374 | 13.202 | 95.87 | 97.55 | 114.86 | -78302.844 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 8.131 | 8.462 | 13.589 | 96.13 | 98.52 | 112.84 | -535.454 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.819 | 8.170 | 12.916 | 98.08 | 94.50 | 110.32 | -537.324 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.042 | 8.382 | 13.117 | 96.47 | 96.70 | 115.29 | -78302.842 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.155 | 8.428 | 13.488 | 97.85 | 95.66 | 113.86 | -535.380 eV | 0.78% | 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.