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) | 6.180 | 16.680 | 15.780 | 90.00 | 94.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.204 | 16.910 | 15.343 | 90.00 | 93.87 | 90.00 | -1048.338 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 6.017 | 15.308 | 14.343 | 90.00 | 90.55 | 90.00 | -143360.913 kJ/mol | 3.65% | Download CIF |
| UMA Best | P21/c (14) | 6.145 | 16.569 | 15.718 | 90.00 | 94.13 | 90.00 | -1040.408 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.221 | 16.925 | 15.290 | 90.00 | 94.37 | 90.00 | -1048.298 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.979 | 16.335 | 15.582 | 90.00 | 94.73 | 90.00 | -144355.338 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.123 | 16.439 | 15.756 | 90.00 | 94.07 | 90.00 | -1040.320 eV | 0.43% | 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.