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) | 7.060 | 9.412 | 23.321 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.810 | 9.133 | 23.249 | 90.00 | 90.00 | 90.00 | -972.001 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 6.978 | 9.171 | 22.719 | 90.00 | 90.00 | 90.00 | -130174.697 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 7.050 | 9.379 | 23.284 | 90.00 | 90.00 | 90.00 | -967.847 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.544 | 9.442 | 23.330 | 90.00 | 90.00 | 90.00 | -971.842 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.588 | 9.427 | 23.037 | 90.00 | 90.00 | 90.00 | -130174.671 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.711 | 9.610 | 23.407 | 90.00 | 90.00 | 90.00 | -967.734 eV | 1.24% | 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.