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) | 6.922 | 7.490 | 9.133 | 108.12 | 94.22 | 105.63 | - | - | Download CIF |
| MACE | P-1 (2) | 6.887 | 7.658 | 9.230 | 111.37 | 92.05 | 105.63 | -261.778 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 6.783 | 7.313 | 9.063 | 106.43 | 92.78 | 105.80 | -33026.121 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 6.941 | 7.506 | 9.149 | 108.02 | 94.06 | 105.56 | -260.702 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.919 | 7.732 | 9.266 | 67.64 | 69.96 | 84.78 | -261.785 eV | 8.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.756 | 7.622 | 8.593 | 98.61 | 111.75 | 98.93 | -33026.194 kJ/mol | 4.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.008 | 7.462 | 9.222 | 72.13 | 68.93 | 85.33 | -260.713 eV | 7.98% | 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.