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) | 6.899 | 9.805 | 11.152 | 71.73 | 79.44 | 74.35 | - | - | Download CIF |
| MACE | P-1 (2) | 6.629 | 9.706 | 10.856 | 76.96 | 83.79 | 75.26 | -453.837 eV | 2.24% | Download CIF |
| MACE-OFF | P-1 (2) | 6.875 | 9.708 | 10.985 | 72.41 | 79.47 | 73.49 | -52787.393 kJ/mol | 0.62% | Download CIF |
| UMA Best | P-1 (2) | 6.907 | 9.813 | 11.162 | 71.74 | 79.45 | 74.34 | -452.805 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.660 | 8.330 | 12.058 | 102.43 | 92.80 | 96.22 | -453.641 eV | 10.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.032 | 8.197 | 11.967 | 71.16 | 87.29 | 79.67 | -52787.310 kJ/mol | 5.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.044 | 8.575 | 12.053 | 70.65 | 86.70 | 79.29 | -452.736 eV | 5.02% | 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.