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) | 7.968 | 6.101 | 17.944 | 90.00 | 103.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.976 | 6.567 | 17.100 | 90.00 | 108.11 | 90.00 | -532.177 eV | 2.53% | Download CIF |
| MACE-OFF | P21/c (14) | 7.730 | 6.214 | 17.182 | 90.00 | 103.72 | 90.00 | -89139.062 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 8.014 | 6.126 | 18.088 | 90.00 | 103.10 | 90.00 | -531.371 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.367 | 6.571 | 16.051 | 90.00 | 109.56 | 90.00 | -532.126 eV | 4.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.148 | 6.267 | 16.787 | 90.00 | 110.79 | 90.00 | -89138.796 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.012 | 6.032 | 18.447 | 90.00 | 102.60 | 90.00 | -531.368 eV | 0.80% | 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.