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 | P-1 (2) | 4.672 | 5.936 | 17.365 | 82.73 | 86.67 | 84.95 | - | - | Download CIF |
| MACE | P-1 (2) | 4.727 | 5.934 | 16.680 | 84.06 | 84.16 | 88.05 | -329.769 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 4.633 | 5.870 | 17.215 | 81.30 | 86.79 | 84.70 | -42250.233 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 4.685 | 5.902 | 17.419 | 81.33 | 86.50 | 83.94 | -328.430 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.711 | 6.064 | 16.478 | 83.08 | 84.22 | 89.57 | -329.769 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.650 | 5.870 | 16.866 | 80.09 | 87.03 | 84.73 | -42250.235 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.695 | 5.925 | 17.215 | 81.24 | 86.26 | 84.17 | -328.420 eV | 0.51% | 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.