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) | 9.620 | 14.574 | 19.575 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.489 | 14.288 | 19.161 | 90.00 | 90.00 | 90.00 | -1996.946 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 9.430 | 14.315 | 19.250 | 90.00 | 90.00 | 90.00 | -196676.506 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 9.621 | 14.576 | 19.577 | 90.00 | 90.00 | 90.00 | -1984.939 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.536 | 14.285 | 19.108 | 90.00 | 90.00 | 90.00 | -1996.922 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.595 | 14.287 | 19.393 | 90.00 | 90.00 | 90.00 | -196676.335 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.669 | 14.491 | 19.507 | 90.00 | 90.00 | 90.00 | -1984.834 eV | 0.24% | 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.