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) | 5.866 | 10.330 | 13.722 | 74.74 | 88.72 | 87.01 | - | - | Download CIF |
| MACE | P-1 (2) | 5.717 | 10.104 | 13.688 | 73.65 | 88.60 | 87.17 | -547.181 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 5.749 | 10.130 | 13.494 | 75.36 | 88.96 | 88.00 | -65917.928 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 5.850 | 10.295 | 13.691 | 74.68 | 88.78 | 87.01 | -545.998 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.698 | 9.952 | 13.875 | 72.43 | 87.76 | 88.58 | -547.191 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.675 | 9.982 | 13.841 | 73.48 | 88.63 | 89.62 | -65917.864 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.812 | 10.111 | 14.041 | 73.18 | 88.45 | 88.05 | -545.939 eV | 1.16% | 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.