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) | 5.089 | 11.529 | 35.602 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.984 | 11.864 | 34.137 | 90.00 | 90.00 | 90.00 | -1367.135 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 4.839 | 11.509 | 34.115 | 90.00 | 90.00 | 90.00 | -149942.272 kJ/mol | 1.54% | Download CIF |
| UMA Best | P212121 (19) | 5.077 | 11.536 | 35.542 | 90.00 | 90.00 | 90.00 | -1359.728 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.035 | 11.687 | 33.873 | 90.00 | 90.00 | 90.00 | -1366.873 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.881 | 11.542 | 33.731 | 90.00 | 90.00 | 90.00 | -149942.299 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.046 | 11.749 | 34.328 | 90.00 | 90.00 | 90.00 | -1359.713 eV | 1.05% | 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.