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) | 7.404 | 7.567 | 10.753 | 89.92 | 72.44 | 73.55 | - | - | Download CIF |
| MACE | P-1 (2) | 7.046 | 7.411 | 10.563 | 89.18 | 74.90 | 77.29 | -370.235 eV | 2.09% | Download CIF |
| MACE-OFF | P-1 (2) | 7.377 | 7.502 | 10.681 | 89.60 | 72.19 | 73.61 | -49600.638 kJ/mol | 0.37% | Download CIF |
| UMA Best | P-1 (2) | 7.422 | 7.599 | 10.785 | 89.98 | 72.43 | 73.61 | -369.834 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.980 | 8.780 | 9.755 | 91.59 | 103.91 | 109.30 | -370.225 eV | 11.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.147 | 8.459 | 9.883 | 90.19 | 110.67 | 103.15 | -49600.443 kJ/mol | 10.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.687 | 8.921 | 9.334 | 93.03 | 111.78 | 103.65 | -369.662 eV | 12.54% | 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.