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) | 8.897 | 10.061 | 12.048 | 90.00 | 126.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.973 | 9.636 | 12.327 | 90.00 | 129.53 | 90.00 | -597.955 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 8.608 | 9.652 | 11.875 | 90.00 | 126.02 | 90.00 | -92107.908 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 8.906 | 10.078 | 12.063 | 90.00 | 126.14 | 90.00 | -595.007 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.141 | 9.595 | 12.428 | 90.00 | 129.91 | 90.00 | -597.901 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.699 | 9.595 | 11.979 | 90.00 | 126.74 | 90.00 | -92107.824 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.214 | 9.996 | 12.073 | 90.00 | 127.42 | 90.00 | -594.911 eV | 0.85% | 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.