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 | P-1 (2) | 12.804 | 14.750 | 15.128 | 104.14 | 96.37 | 106.33 | - | - | Download CIF |
| MACE | P-1 (2) | 12.352 | 14.868 | 14.900 | 103.99 | 105.85 | 97.37 | -1738.295 eV | 2.69% | Download CIF |
| MACE-OFF | P-1 (2) | 12.741 | 14.694 | 14.911 | 104.99 | 96.16 | 106.29 | -227347.852 kJ/mol | 0.49% | Download CIF |
| UMA Best | P-1 (2) | 12.806 | 14.752 | 15.133 | 104.14 | 96.38 | 106.33 | -1728.642 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.111 | 14.915 | 15.507 | 104.89 | 105.86 | 97.76 | -1738.288 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.447 | 14.835 | 15.047 | 103.77 | 95.80 | 106.52 | -227347.058 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.551 | 14.894 | 15.260 | 102.97 | 96.31 | 106.40 | -1727.559 eV | 0.76% | 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.