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) | 6.862 | 7.882 | 14.449 | 87.67 | 78.88 | 78.39 | - | - | Download CIF |
| MACE | P-1 (2) | 6.777 | 7.798 | 14.283 | 87.13 | 79.81 | 78.40 | -500.693 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 6.801 | 7.785 | 14.282 | 87.80 | 78.32 | 78.64 | -55201.196 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 6.872 | 7.894 | 14.478 | 87.72 | 78.86 | 78.40 | -497.788 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.039 | 8.036 | 14.853 | 84.03 | 80.60 | 86.69 | -500.539 eV | 4.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.310 | 7.810 | 14.662 | 87.69 | 82.37 | 89.54 | -55201.223 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.443 | 8.041 | 14.650 | 86.02 | 83.77 | 85.81 | -497.570 eV | 2.88% | 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.