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) | 10.068 | 10.214 | 13.221 | 89.55 | 87.88 | 74.71 | - | - | Download CIF |
| MACE | P-1 (2) | 9.662 | 9.810 | 12.920 | 88.14 | 86.69 | 75.13 | -825.796 eV | 1.99% | Download CIF |
| MACE-OFF | P-1 (2) | 9.958 | 10.044 | 12.692 | 89.34 | 88.32 | 73.98 | -105327.207 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 9.963 | 10.121 | 13.055 | 89.45 | 87.88 | 74.17 | -822.361 eV | 0.60% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.622 | 9.839 | 12.920 | 87.98 | 86.41 | 75.25 | -825.800 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.861 | 10.192 | 12.334 | 88.03 | 88.60 | 75.48 | -105327.213 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.965 | 10.346 | 12.606 | 87.97 | 88.73 | 75.78 | -822.264 eV | 1.49% | 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.