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) | 8.885 | 12.837 | 19.742 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.686 | 11.933 | 20.517 | 90.00 | 90.00 | 90.00 | -1451.923 eV | 2.20% | Download CIF |
| MACE-OFF | P212121 (19) | 8.638 | 12.565 | 19.290 | 90.00 | 90.00 | 90.00 | -166288.227 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 8.882 | 12.778 | 19.729 | 90.00 | 90.00 | 90.00 | -1446.040 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.709 | 11.879 | 20.582 | 90.00 | 90.00 | 90.00 | -1451.952 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.740 | 12.396 | 19.159 | 90.00 | 90.00 | 90.00 | -166288.180 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.851 | 12.515 | 19.384 | 90.00 | 90.00 | 90.00 | -1445.985 eV | 0.78% | 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.