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) | 11.194 | 11.633 | 18.169 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.230 | 11.453 | 17.362 | 90.00 | 90.00 | 90.00 | -1529.266 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 10.948 | 11.414 | 17.912 | 90.00 | 90.00 | 90.00 | -158081.522 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 11.204 | 11.610 | 18.067 | 90.00 | 90.00 | 90.00 | -1522.710 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.988 | 11.277 | 17.600 | 90.00 | 90.00 | 90.00 | -1529.113 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.042 | 11.063 | 18.033 | 90.00 | 90.00 | 90.00 | -158081.176 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.130 | 11.147 | 18.140 | 90.00 | 90.00 | 90.00 | -1522.366 eV | 0.82% | 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.