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) | 4.649 | 14.035 | 15.658 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.984 | 15.332 | 17.022 | 90.00 | 90.00 | 90.00 | -698.773 eV | 5.38% | Download CIF |
| MACE-OFF | P212121 (19) | 4.542 | 13.838 | 15.323 | 90.00 | 90.00 | 90.00 | -78772.519 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 4.650 | 14.041 | 15.664 | 90.00 | 90.00 | 90.00 | -696.314 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.130 | 13.758 | 14.745 | 90.00 | 90.00 | 90.00 | -698.283 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.027 | 13.322 | 14.612 | 90.00 | 90.00 | 90.00 | -78772.289 kJ/mol | 3.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.124 | 13.780 | 14.742 | 90.00 | 90.00 | 90.00 | -695.960 eV | 2.98% | 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.