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) | 8.066 | 12.370 | 13.228 | 111.28 | 106.04 | 90.73 | - | - | Download CIF |
| MACE | P-1 (2) | 7.902 | 12.190 | 13.066 | 109.88 | 105.02 | 91.16 | -790.277 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 7.868 | 12.340 | 12.805 | 110.52 | 104.31 | 91.65 | -101919.577 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 8.068 | 12.381 | 13.231 | 111.26 | 106.03 | 90.74 | -787.684 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.839 | 12.209 | 13.126 | 110.39 | 105.50 | 90.69 | -790.148 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.861 | 12.399 | 12.770 | 109.08 | 103.60 | 94.28 | -101919.602 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.060 | 12.276 | 13.232 | 109.29 | 104.89 | 93.57 | -787.635 eV | 0.70% | 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.