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) | 6.563 | 7.080 | 17.436 | 89.50 | 79.46 | 84.28 | - | - | Download CIF |
| MACE | P-1 (2) | 6.423 | 7.263 | 17.321 | 88.99 | 80.65 | 85.30 | -563.736 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 6.364 | 6.906 | 17.030 | 89.61 | 79.50 | 84.57 | -52954.004 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 6.568 | 7.086 | 17.450 | 89.50 | 79.43 | 84.29 | -563.784 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.301 | 7.266 | 17.417 | 87.85 | 83.32 | 83.78 | -563.682 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.220 | 6.904 | 17.285 | 89.19 | 82.42 | 83.69 | -52953.923 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.415 | 7.151 | 17.519 | 88.14 | 82.07 | 83.18 | -563.733 eV | 1.09% | 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.