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) | 11.038 | 8.204 | 19.559 | 90.00 | 92.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.190 | 7.802 | 19.508 | 90.00 | 90.37 | 90.00 | -1187.634 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 10.898 | 7.960 | 19.197 | 90.00 | 92.59 | 90.00 | -118664.227 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 11.043 | 8.204 | 19.565 | 90.00 | 92.38 | 90.00 | -1183.733 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.230 | 7.787 | 19.443 | 90.00 | 90.74 | 90.00 | -1187.635 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.934 | 7.799 | 19.368 | 90.00 | 94.13 | 90.00 | -118664.253 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.082 | 7.963 | 19.761 | 90.00 | 93.93 | 90.00 | -1183.694 eV | 0.87% | 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.