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) | 13.296 | 6.825 | 14.345 | 90.00 | 92.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.214 | 7.196 | 13.912 | 90.00 | 92.20 | 90.00 | -841.196 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 13.324 | 6.665 | 14.150 | 90.00 | 91.41 | 90.00 | -111223.282 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 13.397 | 6.926 | 14.323 | 90.00 | 92.55 | 90.00 | -839.021 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.229 | 7.218 | 13.830 | 90.00 | 91.98 | 90.00 | -841.216 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.410 | 6.740 | 13.924 | 90.00 | 90.54 | 90.00 | -111223.200 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.485 | 7.071 | 14.031 | 90.00 | 91.30 | 90.00 | -838.931 eV | 1.32% | 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.