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) | 5.610 | 5.738 | 17.846 | 91.35 | 92.01 | 92.29 | - | - | Download CIF |
| MACE | P-1 (2) | 5.364 | 5.588 | 16.755 | 92.74 | 93.50 | 91.09 | -355.905 eV | 2.56% | Download CIF |
| MACE-OFF | P-1 (2) | 5.513 | 5.673 | 17.744 | 90.34 | 92.30 | 92.34 | -51122.313 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 5.566 | 5.743 | 17.889 | 91.13 | 92.06 | 91.88 | -355.322 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.290 | 5.644 | 16.836 | 93.55 | 93.70 | 90.98 | -355.902 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.524 | 5.601 | 17.118 | 91.37 | 93.43 | 90.70 | -51122.351 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.561 | 5.612 | 18.016 | 91.14 | 93.67 | 90.08 | -355.306 eV | 1.05% | 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.