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) | 11.374 | 11.669 | 13.715 | 84.56 | 75.64 | 75.07 | - | - | Download CIF |
| MACE | P-1 (2) | 11.312 | 11.322 | 12.673 | 85.58 | 75.30 | 74.69 | -1118.030 eV | 2.01% | Download CIF |
| MACE-OFF | P-1 (2) | 11.019 | 11.495 | 13.507 | 84.57 | 75.85 | 75.85 | -138708.710 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 11.266 | 11.682 | 13.603 | 84.40 | 75.49 | 74.95 | -1107.539 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.069 | 11.337 | 12.907 | 86.61 | 76.52 | 73.91 | -1117.847 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.806 | 11.353 | 13.908 | 86.48 | 75.08 | 74.82 | -138708.823 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.953 | 11.518 | 14.086 | 86.73 | 75.01 | 74.73 | -1107.460 eV | 1.57% | 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.