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) | 10.497 | 14.129 | 16.495 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.289 | 13.771 | 16.533 | 90.00 | 90.00 | 90.00 | -1632.235 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 10.283 | 14.247 | 16.219 | 90.00 | 90.00 | 90.00 | -193558.335 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 10.502 | 14.136 | 16.501 | 90.00 | 90.00 | 90.00 | -1627.241 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.427 | 13.880 | 16.397 | 90.00 | 90.00 | 90.00 | -1632.289 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.316 | 14.209 | 16.187 | 90.00 | 90.00 | 90.00 | -193558.259 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.536 | 14.248 | 16.511 | 90.00 | 90.00 | 90.00 | -1627.105 eV | 0.22% | 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.