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) | 7.529 | 20.432 | 27.863 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.257 | 19.897 | 27.440 | 90.00 | 90.00 | 90.00 | -2755.265 eV | 1.29% | Download CIF |
| MACE-OFF | P212121 (19) | 7.398 | 19.642 | 27.125 | 90.00 | 90.00 | 90.00 | -271942.810 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 7.489 | 20.201 | 27.685 | 90.00 | 90.00 | 90.00 | -2742.757 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.277 | 19.775 | 27.485 | 90.00 | 90.00 | 90.00 | -2755.172 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.342 | 19.368 | 26.998 | 90.00 | 90.00 | 90.00 | -271942.943 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.440 | 19.843 | 27.647 | 90.00 | 90.00 | 90.00 | -2742.706 eV | 0.81% | 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.