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 | P21/c (14) | 8.982 | 12.471 | 12.448 | 90.00 | 133.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.918 | 11.604 | 12.471 | 90.00 | 132.77 | 90.00 | -648.280 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.530 | 11.717 | 12.496 | 90.00 | 132.03 | 90.00 | -80894.443 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21/c (14) | 8.986 | 12.484 | 12.474 | 90.00 | 133.22 | 90.00 | -645.068 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.871 | 11.501 | 12.531 | 90.00 | 132.58 | 90.00 | -648.288 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.549 | 12.241 | 12.142 | 90.00 | 131.06 | 90.00 | -80894.290 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.840 | 12.494 | 12.313 | 90.00 | 131.45 | 90.00 | -645.007 eV | 0.64% | 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.