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) | 8.373 | 7.268 | 17.311 | 90.00 | 96.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.256 | 7.269 | 16.798 | 90.00 | 94.40 | 90.00 | -727.631 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 8.242 | 7.161 | 17.128 | 90.00 | 98.24 | 90.00 | -78899.741 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 8.378 | 7.268 | 17.318 | 90.00 | 96.75 | 90.00 | -723.068 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.262 | 7.276 | 16.809 | 90.00 | 94.71 | 90.00 | -727.600 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.262 | 7.185 | 17.180 | 90.00 | 98.63 | 90.00 | -78899.747 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.410 | 7.212 | 17.386 | 90.00 | 96.46 | 90.00 | -723.043 eV | 0.30% | 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.