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) | 12.208 | 12.424 | 15.175 | 92.53 | 90.82 | 101.79 | - | - | Download CIF |
| MACE | P-1 (2) | 11.731 | 12.201 | 15.085 | 89.41 | 84.79 | 76.08 | -1406.893 eV | 4.28% | Download CIF |
| MACE-OFF | P-1 (2) | 12.017 | 12.092 | 14.716 | 87.09 | 89.58 | 77.41 | -136101.242 kJ/mol | 4.09% | Download CIF |
| UMA Best | P-1 (2) | 12.142 | 12.330 | 15.031 | 87.10 | 89.86 | 77.50 | -1401.781 eV | 3.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.777 | 12.324 | 15.018 | 88.84 | 84.41 | 76.17 | -1406.908 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.903 | 12.282 | 14.757 | 88.45 | 85.97 | 76.75 | -136101.309 kJ/mol | 4.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.071 | 12.290 | 15.095 | 88.29 | 85.82 | 77.14 | -1401.688 eV | 3.59% | 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.