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 | P212121 (19) | 5.121 | 10.355 | 19.346 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.096 | 10.363 | 19.339 | 90.00 | 90.00 | 90.00 | -674.092 eV | 0.10% | Download CIF |
| MACE-OFF | P212121 (19) | 5.026 | 9.593 | 20.152 | 90.00 | 90.00 | 90.00 | -96823.647 kJ/mol | 2.23% | Download CIF |
| UMA | P212121 (19) | 5.146 | 10.323 | 19.564 | 90.00 | 90.00 | 90.00 | -672.208 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.907 | 10.400 | 19.862 | 90.00 | 90.00 | 90.00 | -674.376 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.013 | 10.107 | 19.321 | 90.00 | 90.00 | 90.00 | -96823.858 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.015 | 10.279 | 19.646 | 90.00 | 90.00 | 90.00 | -672.908 eV | 0.73% | 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.