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 | P21/c (14) | 8.828 | 8.730 | 12.601 | 90.00 | 134.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.640 | 8.432 | 12.004 | 90.00 | 132.01 | 90.00 | -462.495 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 8.578 | 8.518 | 11.746 | 90.00 | 131.74 | 90.00 | -68112.085 kJ/mol | 2.25% | Download CIF |
| UMA Best | P21/c (14) | 8.754 | 8.635 | 12.506 | 90.00 | 134.31 | 90.00 | -459.812 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.609 | 8.416 | 11.904 | 90.00 | 131.49 | 90.00 | -462.484 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.131 | 8.464 | 12.687 | 90.00 | 128.01 | 90.00 | -68111.278 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.143 | 8.665 | 12.699 | 90.00 | 115.19 | 90.00 | -459.667 eV | 5.21% | 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.