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 | Pnma (62) | 12.498 | 5.814 | 7.824 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.660 | 5.920 | 8.057 | 90.00 | 90.00 | 90.00 | -372.629 eV | 1.02% | Download CIF |
| MACE-OFF Best | Pnma (62) | 12.716 | 5.878 | 7.795 | 90.00 | 90.00 | 90.00 | -57507.245 kJ/mol | 0.54% | Download CIF |
| UMA | Pnma (62) | 12.595 | 5.970 | 7.897 | 90.00 | 90.00 | 90.00 | -372.766 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.863 | 13.730 | 6.297 | 90.00 | 111.20 | 90.00 | -372.737 eV | 35.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.704 | 13.108 | 7.310 | 90.00 | 118.13 | 90.00 | -57506.905 kJ/mol | 32.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.818 | 13.015 | 7.725 | 90.00 | 118.40 | 90.00 | -372.463 eV | 31.06% | 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.