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) | 13.290 | 6.825 | 14.332 | 90.00 | 92.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.215 | 7.193 | 13.916 | 90.00 | 92.21 | 90.00 | -841.195 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 13.322 | 6.667 | 14.148 | 90.00 | 91.41 | 90.00 | -111223.283 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 13.399 | 6.927 | 14.320 | 90.00 | 92.55 | 90.00 | -839.021 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.230 | 7.215 | 13.833 | 90.00 | 91.98 | 90.00 | -841.215 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.392 | 6.733 | 13.921 | 90.00 | 90.38 | 90.00 | -111223.216 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.485 | 7.070 | 14.030 | 90.00 | 91.30 | 90.00 | -838.932 eV | 1.31% | 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.