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) | 7.336 | 8.994 | 22.175 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.285 | 8.803 | 21.022 | 90.00 | 90.00 | 90.00 | -980.292 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 7.165 | 8.806 | 21.138 | 90.00 | 90.00 | 90.00 | -106410.495 kJ/mol | 1.51% | Download CIF |
| UMA Best | P212121 (19) | 7.321 | 8.996 | 21.886 | 90.00 | 90.00 | 90.00 | -979.148 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.366 | 8.769 | 20.433 | 90.00 | 90.00 | 90.00 | -980.410 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.363 | 8.748 | 20.691 | 90.00 | 90.00 | 90.00 | -106410.344 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.460 | 8.873 | 21.255 | 90.00 | 90.00 | 90.00 | -979.071 eV | 1.20% | 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.