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) | 9.750 | 9.802 | 12.753 | 90.65 | 104.03 | 92.90 | - | - | Download CIF |
| MACE | P-1 (2) | 9.477 | 9.650 | 12.343 | 90.58 | 102.36 | 93.11 | -789.186 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 9.487 | 9.518 | 12.261 | 91.71 | 103.13 | 91.89 | -83409.788 kJ/mol | 1.85% | Download CIF |
| UMA Best | P-1 (2) | 9.697 | 9.738 | 12.534 | 91.09 | 103.51 | 92.52 | -787.224 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.388 | 9.575 | 12.365 | 92.89 | 100.87 | 91.14 | -789.185 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.339 | 9.424 | 12.459 | 94.64 | 101.48 | 90.87 | -83409.808 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.558 | 9.639 | 12.671 | 93.69 | 101.95 | 91.47 | -787.248 eV | 1.32% | 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.