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) | 7.802 | 7.908 | 8.328 | 63.02 | 87.67 | 88.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.744 | 7.766 | 7.905 | 88.52 | 65.64 | 85.30 | -294.848 eV | 5.93% | Download CIF |
| MACE-OFF | P-1 (2) | 7.705 | 7.879 | 8.227 | 63.04 | 88.22 | 88.42 | -47333.939 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 7.814 | 7.915 | 8.338 | 63.00 | 87.63 | 88.11 | -293.572 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.760 | 7.773 | 7.889 | 66.32 | 88.66 | 82.86 | -294.861 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.586 | 8.196 | 8.214 | 60.25 | 88.56 | 89.01 | -47333.936 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.780 | 8.116 | 8.328 | 61.21 | 89.15 | 89.01 | -293.566 eV | 0.87% | 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.