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) | 6.739 | 8.726 | 14.501 | 103.64 | 94.73 | 106.12 | - | - | Download CIF |
| MACE | P-1 (2) | 6.535 | 8.703 | 14.629 | 103.74 | 95.04 | 105.59 | -518.729 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 6.678 | 8.595 | 14.203 | 103.71 | 94.37 | 105.67 | -51150.881 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 6.744 | 8.732 | 14.503 | 103.63 | 94.73 | 106.13 | -517.089 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.388 | 8.275 | 15.195 | 102.24 | 100.68 | 97.70 | -518.685 eV | 3.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.319 | 8.555 | 14.770 | 75.40 | 78.80 | 81.61 | -51150.570 kJ/mol | 8.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.373 | 8.654 | 15.083 | 100.30 | 102.19 | 97.80 | -516.945 eV | 3.48% | 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.