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) | 5.634 | 8.585 | 13.013 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.579 | 8.560 | 12.853 | 90.00 | 90.00 | 90.00 | -405.914 eV | 0.42% | Download CIF |
| MACE-OFF | P212121 (19) | 5.496 | 8.633 | 12.827 | 90.00 | 90.00 | 90.00 | -72510.865 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 5.691 | 8.627 | 13.118 | 90.00 | 90.00 | 90.00 | -403.438 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.148 | 8.090 | 14.918 | 90.00 | 90.00 | 90.00 | -405.392 eV | 4.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.867 | 8.322 | 14.477 | 90.00 | 90.00 | 90.00 | -72510.506 kJ/mol | 4.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.298 | 8.116 | 15.128 | 90.00 | 90.00 | 90.00 | -402.558 eV | 4.61% | 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.