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) | 10.332 | 15.163 | 18.908 | 90.00 | 122.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.343 | 14.907 | 18.313 | 90.00 | 123.22 | 90.00 | -1596.869 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 10.136 | 14.698 | 18.344 | 90.00 | 122.47 | 90.00 | -184375.904 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 10.323 | 15.148 | 18.884 | 90.00 | 122.14 | 90.00 | -1590.564 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.313 | 14.948 | 18.269 | 90.00 | 123.10 | 90.00 | -1596.887 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.132 | 14.749 | 18.509 | 90.00 | 121.92 | 90.00 | -184375.713 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.255 | 15.062 | 18.908 | 90.00 | 121.92 | 90.00 | -1590.402 eV | 0.26% | 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.