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) | 8.489 | 11.072 | 12.861 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.339 | 10.757 | 12.585 | 90.00 | 90.00 | 90.00 | -796.251 eV | 1.13% | Download CIF |
| MACE-OFF | P212121 (19) | 8.333 | 10.747 | 12.589 | 90.00 | 90.00 | 90.00 | -89523.432 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 8.471 | 11.069 | 12.818 | 90.00 | 90.00 | 90.00 | -792.907 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.295 | 10.819 | 12.385 | 90.00 | 90.00 | 90.00 | -796.291 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.292 | 10.729 | 12.463 | 90.00 | 90.00 | 90.00 | -89523.408 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.402 | 11.129 | 12.632 | 90.00 | 90.00 | 90.00 | -792.728 eV | 0.55% | 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.