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) | 4.934 | 8.154 | 11.163 | 107.11 | 90.66 | 96.63 | - | - | Download CIF |
| MACE | P-1 (2) | 5.227 | 7.829 | 10.721 | 103.27 | 90.94 | 98.99 | -300.024 eV | 2.92% | Download CIF |
| MACE-OFF | P-1 (2) | 4.939 | 7.957 | 11.238 | 108.16 | 90.92 | 95.25 | -38342.021 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 4.983 | 8.189 | 11.154 | 106.90 | 90.76 | 96.52 | -299.782 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.263 | 7.801 | 10.988 | 100.71 | 94.24 | 98.53 | -299.789 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.854 | 8.282 | 11.052 | 104.48 | 91.83 | 98.53 | -38341.647 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.203 | 8.054 | 10.853 | 103.99 | 94.16 | 96.62 | -299.781 eV | 2.19% | 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.