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 | Fdd2 (43) | 19.471 | 37.639 | 3.713 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 19.163 | 36.747 | 3.947 | 90.00 | 90.00 | 90.00 | -1902.649 eV | 1.71% | Download CIF |
| MACE-OFF Best | Fdd2 (43) | 19.202 | 36.918 | 3.719 | 90.00 | 90.00 | 90.00 | -254615.195 kJ/mol | 0.58% | Download CIF |
| UMA | Fdd2 (43) | 19.399 | 37.429 | 3.820 | 90.00 | 90.00 | 90.00 | -1894.348 eV | 0.63% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 19.163 | 36.747 | 3.947 | 90.00 | 90.00 | 90.00 | -1902.649 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 19.191 | 36.910 | 3.733 | 90.00 | 90.00 | 90.00 | -254615.196 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 19.342 | 37.558 | 3.816 | 90.00 | 90.00 | 90.00 | -1894.290 eV | 0.61% | 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.