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) | 5.835 | 11.383 | 17.628 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.706 | 9.431 | 17.576 | 90.00 | 90.00 | 90.00 | -718.175 eV | 3.28% | Download CIF |
| MACE-OFF | P212121 (19) | 5.323 | 11.478 | 17.054 | 90.00 | 90.00 | 90.00 | -84848.521 kJ/mol | 2.15% | Download CIF |
| UMA Best | P212121 (19) | 5.827 | 11.386 | 17.619 | 90.00 | 90.00 | 90.00 | -715.033 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.552 | 10.290 | 14.908 | 90.00 | 90.00 | 90.00 | -717.815 eV | 6.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.917 | 10.998 | 15.559 | 90.00 | 90.00 | 90.00 | -84848.463 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.234 | 10.919 | 15.815 | 90.00 | 90.00 | 90.00 | -714.611 eV | 3.53% | 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.