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) | 5.053 | 5.391 | 22.337 | 90.00 | 93.13 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.039 | 5.484 | 22.638 | 90.00 | 91.74 | 90.00 | -438.972 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 4.978 | 5.221 | 21.807 | 90.00 | 94.07 | 90.00 | -73063.992 kJ/mol | 1.26% | Download CIF |
| UMA | P21/c (14) | 5.135 | 5.471 | 22.530 | 90.00 | 92.73 | 90.00 | -435.350 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.002 | 5.494 | 22.721 | 90.00 | 91.78 | 90.00 | -438.974 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.136 | 5.180 | 21.220 | 90.00 | 93.97 | 90.00 | -73064.000 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.403 | 5.338 | 22.085 | 90.00 | 90.91 | 90.00 | -435.340 eV | 1.71% | 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.