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) | 5.593 | 8.325 | 36.586 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.316 | 7.806 | 35.637 | 90.00 | 90.00 | 90.00 | -1144.480 eV | 2.30% | Download CIF |
| MACE-OFF | P212121 (19) | 5.465 | 8.176 | 35.519 | 90.00 | 90.00 | 90.00 | -123170.044 kJ/mol | 1.17% | Download CIF |
| UMA Best | P212121 (19) | 5.575 | 8.350 | 36.255 | 90.00 | 90.00 | 90.00 | -1140.997 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.309 | 7.990 | 36.150 | 90.00 | 90.00 | 90.00 | -1144.380 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.417 | 8.075 | 35.715 | 90.00 | 90.00 | 90.00 | -123170.399 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.562 | 8.252 | 36.928 | 90.00 | 90.00 | 90.00 | -1140.847 eV | 0.39% | 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.