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) | 14.466 | 9.537 | 13.448 | 90.00 | 97.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.046 | 9.347 | 12.938 | 90.00 | 98.97 | 90.00 | -1244.184 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 14.096 | 9.373 | 13.241 | 90.00 | 97.06 | 90.00 | -139068.083 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 14.448 | 9.526 | 13.432 | 90.00 | 97.56 | 90.00 | -1239.304 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.028 | 9.366 | 12.867 | 90.00 | 98.49 | 90.00 | -1244.187 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.124 | 9.501 | 12.990 | 90.00 | 95.56 | 90.00 | -139068.096 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.303 | 9.630 | 13.164 | 90.00 | 95.92 | 90.00 | -1239.265 eV | 0.85% | 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.