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) | 7.416 | 7.538 | 9.035 | 70.71 | 80.10 | 81.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.072 | 7.777 | 9.281 | 71.18 | 85.37 | 77.03 | -278.356 eV | 2.71% | Download CIF |
| MACE-OFF | P-1 (2) | 7.240 | 7.467 | 8.667 | 72.67 | 79.30 | 80.26 | -54980.900 kJ/mol | 1.61% | Download CIF |
| UMA Best | P-1 (2) | 7.556 | 7.698 | 9.277 | 70.87 | 80.04 | 81.66 | -276.237 eV | 1.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.978 | 7.783 | 9.242 | 72.31 | 84.37 | 78.48 | -278.312 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.177 | 7.509 | 8.695 | 72.67 | 79.58 | 80.61 | -54980.899 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.345 | 7.845 | 9.301 | 71.63 | 79.67 | 82.66 | -276.218 eV | 1.55% | 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.