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) | 9.013 | 9.928 | 21.256 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.977 | 9.846 | 21.009 | 90.00 | 90.00 | 90.00 | -1290.651 eV | 0.40% | Download CIF |
| MACE-OFF | P212121 (19) | 8.802 | 9.604 | 20.928 | 90.00 | 90.00 | 90.00 | -133436.523 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 8.996 | 9.806 | 21.230 | 90.00 | 90.00 | 90.00 | -1286.528 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.081 | 9.508 | 20.599 | 90.00 | 90.00 | 90.00 | -1290.709 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.821 | 9.540 | 21.114 | 90.00 | 90.00 | 90.00 | -133436.487 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.952 | 9.725 | 21.375 | 90.00 | 90.00 | 90.00 | -1286.515 eV | 0.55% | 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.