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 (4) | 6.283 | 33.992 | 8.908 | 90.00 | 107.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.158 | 34.225 | 8.835 | 90.00 | 107.44 | 90.00 | -1314.213 eV | 0.61% | Download CIF |
| MACE-OFF | P21 (4) | 6.127 | 33.512 | 8.802 | 90.00 | 106.44 | 90.00 | -125653.528 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 6.285 | 34.005 | 8.911 | 90.00 | 107.11 | 90.00 | -1308.285 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.159 | 34.410 | 8.820 | 90.00 | 108.04 | 90.00 | -1314.178 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.102 | 33.734 | 8.795 | 90.00 | 107.27 | 90.00 | -125653.530 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21 (4) | 6.258 | 34.471 | 8.909 | 90.00 | 107.91 | 90.00 | -1308.195 eV | 0.38% | 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.