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) | 7.758 | 15.550 | 17.179 | 90.00 | 110.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.391 | 15.898 | 16.605 | 90.00 | 107.82 | 90.00 | -1269.992 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 7.614 | 15.543 | 16.576 | 90.00 | 111.40 | 90.00 | -149368.330 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.723 | 15.533 | 17.126 | 90.00 | 110.86 | 90.00 | -1264.148 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.347 | 15.978 | 16.658 | 90.00 | 103.59 | 90.00 | -1270.148 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.626 | 15.557 | 16.652 | 90.00 | 111.01 | 90.00 | -149368.331 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.705 | 15.635 | 17.188 | 90.00 | 110.10 | 90.00 | -1263.954 eV | 0.27% | 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.