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) | 8.826 | 15.993 | 13.251 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.031 | 16.364 | 12.586 | 90.00 | 90.00 | 90.00 | -1329.065 eV | 1.61% | Download CIF |
| MACE-OFF | Pbca (61) | 8.551 | 15.784 | 13.054 | 90.00 | 90.00 | 90.00 | -149251.290 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pbca (61) | 8.875 | 16.074 | 13.317 | 90.00 | 90.00 | 90.00 | -1324.956 eV | 0.26% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.721 | 16.147 | 13.047 | 90.00 | 90.00 | 90.00 | -1328.690 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.387 | 16.050 | 13.398 | 90.00 | 90.00 | 90.00 | -149251.096 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.578 | 16.376 | 13.739 | 90.00 | 90.00 | 90.00 | -1324.849 eV | 1.48% | 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.