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) | 6.573 | 8.913 | 14.057 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.476 | 9.300 | 14.357 | 90.00 | 90.00 | 90.00 | -555.571 eV | 1.32% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.495 | 8.816 | 13.908 | 90.00 | 90.00 | 90.00 | -101337.882 kJ/mol | 0.56% | Download CIF |
| UMA | P212121 (19) | 6.688 | 9.063 | 14.253 | 90.00 | 90.00 | 90.00 | -553.750 eV | 0.81% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.391 | 9.425 | 14.395 | 90.00 | 90.00 | 90.00 | -555.574 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.440 | 8.717 | 14.448 | 90.00 | 90.00 | 90.00 | -101337.720 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.375 | 9.278 | 14.713 | 90.00 | 90.00 | 90.00 | -553.573 eV | 1.96% | 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.