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) | 11.418 | 12.487 | 14.472 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.181 | 12.115 | 14.548 | 90.00 | 90.00 | 90.00 | -1402.369 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 11.214 | 12.282 | 14.072 | 90.00 | 90.00 | 90.00 | -158147.987 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 11.421 | 12.490 | 14.477 | 90.00 | 90.00 | 90.00 | -1397.915 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.174 | 12.202 | 14.456 | 90.00 | 90.00 | 90.00 | -1402.086 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.149 | 12.386 | 14.115 | 90.00 | 90.00 | 90.00 | -158147.808 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.377 | 12.490 | 14.480 | 90.00 | 90.00 | 90.00 | -1397.835 eV | 0.07% | 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.