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) | 7.703 | 7.810 | 11.176 | 77.05 | 79.42 | 81.10 | - | - | Download CIF |
| MACE | P-1 (2) | 7.533 | 7.963 | 11.335 | 74.96 | 75.73 | 79.13 | -429.900 eV | 1.65% | Download CIF |
| MACE-OFF | P-1 (2) | 7.434 | 7.633 | 11.087 | 76.73 | 79.92 | 82.05 | -50724.571 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 7.703 | 7.815 | 11.183 | 77.03 | 79.46 | 81.10 | -428.740 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.548 | 8.255 | 11.211 | 72.42 | 76.06 | 75.13 | -429.917 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.449 | 7.974 | 10.598 | 73.72 | 82.10 | 77.41 | -50724.532 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.780 | 8.182 | 10.880 | 73.51 | 80.59 | 75.53 | -428.583 eV | 2.35% | 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.