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) | 8.309 | 7.484 | 16.981 | 90.00 | 104.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.707 | 7.596 | 15.460 | 90.00 | 102.81 | 90.00 | -711.070 eV | 2.69% | Download CIF |
| MACE-OFF | P21/c (14) | 8.014 | 7.478 | 16.798 | 90.00 | 104.75 | 90.00 | -80651.350 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 8.311 | 7.484 | 16.985 | 90.00 | 104.38 | 90.00 | -708.212 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.702 | 7.601 | 15.439 | 90.00 | 102.60 | 90.00 | -711.071 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.856 | 7.796 | 16.204 | 90.00 | 101.28 | 90.00 | -80651.328 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.108 | 7.895 | 16.468 | 90.00 | 102.41 | 90.00 | -708.117 eV | 2.01% | 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.