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 | Pbca (61) | 8.183 | 10.346 | 14.383 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.615 | 10.612 | 13.882 | 90.00 | 90.00 | 90.00 | -829.311 eV | 2.17% | Download CIF |
| MACE-OFF | Pbca (61) | 7.878 | 10.186 | 14.066 | 90.00 | 90.00 | 90.00 | -87328.577 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pbca (61) | 8.148 | 10.301 | 14.342 | 90.00 | 90.00 | 90.00 | -822.808 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.877 | 10.605 | 13.627 | 90.00 | 90.00 | 90.00 | -829.221 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.033 | 10.240 | 13.812 | 90.00 | 90.00 | 90.00 | -87328.471 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.312 | 10.368 | 13.994 | 90.00 | 90.00 | 90.00 | -822.715 eV | 0.75% | 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.