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) | 7.149 | 10.528 | 52.804 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.936 | 10.411 | 52.319 | 90.00 | 90.00 | 90.00 | -2591.826 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 7.091 | 10.447 | 52.351 | 90.00 | 90.00 | 90.00 | -279553.362 kJ/mol | 0.41% | Download CIF |
| UMA Best | P212121 (19) | 7.150 | 10.529 | 52.812 | 90.00 | 90.00 | 90.00 | -2577.668 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.840 | 9.935 | 53.491 | 90.00 | 90.00 | 90.00 | -2592.315 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.262 | 9.925 | 51.262 | 90.00 | 90.00 | 90.00 | -279553.691 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.431 | 10.091 | 52.219 | 90.00 | 90.00 | 90.00 | -2577.409 eV | 1.53% | 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.