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) | 9.166 | 10.924 | 21.361 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.955 | 10.768 | 21.116 | 90.00 | 90.00 | 90.00 | -1356.272 eV | 0.81% | Download CIF |
| MACE-OFF | P212121 (19) | 9.009 | 10.789 | 20.886 | 90.00 | 90.00 | 90.00 | -145783.236 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 9.168 | 10.926 | 21.362 | 90.00 | 90.00 | 90.00 | -1351.056 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.864 | 10.734 | 21.189 | 90.00 | 90.00 | 90.00 | -1356.261 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.986 | 10.704 | 20.912 | 90.00 | 90.00 | 90.00 | -145783.227 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.096 | 10.824 | 21.332 | 90.00 | 90.00 | 90.00 | -1351.057 eV | 0.30% | 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.