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) | 9.545 | 10.167 | 13.981 | 108.07 | 91.97 | 104.35 | - | - | Download CIF |
| MACE | P-1 (2) | 9.672 | 9.787 | 13.672 | 90.86 | 107.57 | 103.62 | -871.541 eV | 4.32% | Download CIF |
| MACE-OFF | P-1 (2) | 9.361 | 10.257 | 13.704 | 106.72 | 94.10 | 106.80 | -115403.745 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 9.616 | 10.128 | 13.992 | 108.00 | 92.10 | 104.12 | -867.423 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.325 | 9.906 | 13.949 | 69.75 | 85.57 | 78.98 | -871.524 eV | 7.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.912 | 10.188 | 14.209 | 69.17 | 83.57 | 75.89 | -115403.270 kJ/mol | 8.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.448 | 10.117 | 14.304 | 69.63 | 87.84 | 76.58 | -867.287 eV | 7.15% | 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.