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) | 7.469 | 8.867 | 27.834 | 84.90 | 89.68 | 86.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.335 | 8.888 | 27.401 | 95.05 | 91.32 | 92.62 | -1294.714 eV | 2.27% | Download CIF |
| MACE-OFF | P-1 (2) | 7.147 | 8.782 | 26.993 | 93.28 | 90.16 | 93.71 | -103432.140 kJ/mol | 2.88% | Download CIF |
| UMA Best | P-1 (2) | 7.471 | 8.879 | 27.852 | 85.00 | 89.67 | 86.35 | -1292.829 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.352 | 8.445 | 25.270 | 87.24 | 85.51 | 86.35 | -1294.806 eV | 4.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.166 | 8.460 | 24.884 | 86.51 | 83.73 | 87.24 | -103431.921 kJ/mol | 4.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.487 | 8.579 | 25.388 | 83.72 | 87.18 | 87.47 | -1292.536 eV | 4.73% | 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.