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) | 11.164 | 16.351 | 9.731 | 90.00 | 105.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.273 | 16.114 | 9.610 | 90.00 | 105.37 | 90.00 | -1211.856 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 11.093 | 16.158 | 9.647 | 90.00 | 106.27 | 90.00 | -152501.577 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 11.217 | 16.405 | 9.735 | 90.00 | 105.58 | 90.00 | -1209.960 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.405 | 15.782 | 9.650 | 90.00 | 104.25 | 90.00 | -1211.878 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.349 | 15.748 | 9.614 | 90.00 | 103.87 | 90.00 | -152501.620 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.617 | 15.881 | 9.723 | 90.00 | 103.54 | 90.00 | -1209.861 eV | 1.37% | 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.