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) | 5.551 | 9.814 | 13.255 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.526 | 9.765 | 13.411 | 90.00 | 90.00 | 90.00 | -465.448 eV | 0.35% | Download CIF |
| MACE-OFF | P212121 (19) | 5.436 | 9.564 | 13.389 | 90.00 | 90.00 | 90.00 | -78048.373 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 5.573 | 9.856 | 13.310 | 90.00 | 90.00 | 90.00 | -464.918 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.291 | 10.050 | 13.368 | 90.00 | 90.00 | 90.00 | -465.300 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.251 | 9.810 | 13.409 | 90.00 | 90.00 | 90.00 | -78048.224 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.366 | 10.304 | 13.178 | 90.00 | 90.00 | 90.00 | -464.674 eV | 1.48% | 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.