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) | 10.483 | 14.435 | 21.245 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.197 | 14.088 | 20.548 | 90.00 | 90.00 | 90.00 | -1999.957 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 10.146 | 14.113 | 20.435 | 90.00 | 90.00 | 90.00 | -202844.931 kJ/mol | 1.54% | Download CIF |
| UMA Best | P212121 (19) | 10.395 | 14.347 | 20.905 | 90.00 | 90.00 | 90.00 | -1991.229 eV | 0.51% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.230 | 13.981 | 20.601 | 90.00 | 90.00 | 90.00 | -2000.090 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.060 | 14.238 | 20.563 | 90.00 | 90.00 | 90.00 | -202844.938 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.305 | 14.339 | 21.043 | 90.00 | 90.00 | 90.00 | -1991.387 eV | 0.55% | 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.