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) | 10.937 | 11.039 | 11.100 | 77.90 | 66.69 | 80.62 | - | - | Download CIF |
| MACE | P-1 (2) | 10.508 | 10.808 | 10.960 | 77.50 | 67.41 | 79.74 | -808.527 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 10.617 | 10.799 | 10.995 | 76.58 | 66.71 | 81.76 | -85188.294 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 10.926 | 11.030 | 11.098 | 77.88 | 66.66 | 80.63 | -805.916 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.444 | 10.696 | 11.140 | 76.97 | 66.81 | 79.01 | -808.547 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.602 | 10.749 | 11.096 | 76.06 | 65.45 | 80.85 | -85188.315 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.843 | 10.937 | 11.064 | 77.96 | 66.07 | 80.60 | -805.855 eV | 0.42% | 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.