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) | 9.670 | 10.385 | 27.731 | 83.75 | 83.51 | 89.69 | - | - | Download CIF |
| MACE | P-1 (2) | 9.616 | 10.352 | 27.653 | 83.06 | 83.34 | 86.49 | -940.377 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 8.906 | 9.766 | 27.169 | 94.39 | 93.52 | 93.82 | -93580.765 kJ/mol | 4.94% | Download CIF |
| UMA Best | P-1 (2) | 9.668 | 10.385 | 27.726 | 83.74 | 83.52 | 89.72 | -935.292 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.663 | 10.350 | 27.554 | 81.85 | 82.38 | 85.88 | -940.348 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.385 | 10.419 | 27.173 | 80.81 | 80.77 | 89.35 | -94613.100 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.660 | 10.471 | 27.669 | 82.70 | 82.07 | 89.42 | -935.224 eV | 0.45% | 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.