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) | 7.919 | 23.388 | 10.806 | 90.00 | 120.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.012 | 22.062 | 11.052 | 90.00 | 120.14 | 90.00 | -1164.329 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.766 | 23.334 | 10.716 | 90.00 | 121.32 | 90.00 | -140973.177 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 7.897 | 23.433 | 10.805 | 90.00 | 120.74 | 90.00 | -1160.404 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.991 | 22.010 | 11.096 | 90.00 | 120.33 | 90.00 | -1164.339 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.757 | 23.399 | 10.688 | 90.00 | 123.43 | 90.00 | -140973.323 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.941 | 23.396 | 10.804 | 90.00 | 122.25 | 90.00 | -1160.319 eV | 0.21% | 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.