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 | P41 (76) | 10.761 | 10.761 | 16.980 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 10.582 | 10.582 | 16.279 | 90.00 | 90.00 | 90.00 | -1288.040 eV | 1.24% | Download CIF |
| MACE-OFF | P41 (76) | 10.557 | 10.557 | 16.865 | 90.00 | 90.00 | 90.00 | -134742.872 kJ/mol | 0.74% | Download CIF |
| UMA Best | P41 (76) | 10.766 | 10.766 | 16.986 | 90.00 | 90.00 | 90.00 | -1284.066 eV | 0.02% | Download CIF |
| GAFF+MACE | P41 (76) | 10.584 | 10.584 | 16.535 | 90.00 | 90.00 | 90.00 | -1287.641 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 10.597 | 10.597 | 16.737 | 90.00 | 90.00 | 90.00 | -134742.904 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P41 (76) | 10.692 | 10.692 | 16.873 | 90.00 | 90.00 | 90.00 | -1283.979 eV | 0.32% | 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.