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) | 5.450 | 7.801 | 12.814 | 90.94 | 99.09 | 90.77 | - | - | Download CIF |
| MACE | P-1 (2) | 5.186 | 7.539 | 12.576 | 89.00 | 78.35 | 86.89 | -374.113 eV | 4.13% | Download CIF |
| MACE-OFF | P-1 (2) | 5.277 | 7.786 | 12.635 | 92.66 | 99.71 | 92.36 | -47386.591 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 5.457 | 7.809 | 12.828 | 90.95 | 99.13 | 90.82 | -372.227 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.132 | 7.546 | 12.601 | 90.03 | 101.28 | 93.46 | -374.092 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.200 | 7.814 | 12.807 | 90.72 | 98.54 | 94.02 | -47386.535 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.365 | 7.849 | 12.980 | 90.78 | 98.71 | 92.85 | -372.199 eV | 0.82% | 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.