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) | 9.461 | 10.893 | 15.471 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.351 | 10.788 | 14.764 | 90.00 | 90.00 | 90.00 | -1039.419 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 9.175 | 10.675 | 15.450 | 90.00 | 90.00 | 90.00 | -116038.341 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 9.308 | 10.894 | 15.372 | 90.00 | 90.00 | 90.00 | -1034.031 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.378 | 10.789 | 14.736 | 90.00 | 90.00 | 90.00 | -1039.439 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.244 | 10.709 | 15.305 | 90.00 | 90.00 | 90.00 | -116038.354 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.276 | 10.973 | 15.312 | 90.00 | 90.00 | 90.00 | -1033.958 eV | 0.62% | 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.