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) | 8.931 | 15.089 | 16.784 | 90.00 | 105.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.430 | 15.074 | 17.263 | 90.00 | 105.40 | 90.00 | -1477.561 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 8.905 | 14.658 | 16.242 | 90.00 | 104.84 | 90.00 | -182255.900 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 8.932 | 15.093 | 16.786 | 90.00 | 105.17 | 90.00 | -1467.590 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.429 | 15.071 | 17.257 | 90.00 | 105.30 | 90.00 | -1477.560 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.884 | 14.722 | 16.199 | 90.00 | 104.51 | 90.00 | -182255.889 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.913 | 15.100 | 16.728 | 90.00 | 104.64 | 90.00 | -1467.488 eV | 0.15% | 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.