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 | P212121 (19) | 10.269 | 10.961 | 12.010 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.784 | 10.647 | 12.004 | 90.00 | 90.00 | 90.00 | -920.547 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 10.102 | 10.544 | 11.896 | 90.00 | 90.00 | 90.00 | -107873.191 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 10.270 | 10.964 | 12.011 | 90.00 | 90.00 | 90.00 | -915.748 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.059 | 10.675 | 11.841 | 90.00 | 90.00 | 90.00 | -920.106 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.049 | 10.511 | 11.742 | 90.00 | 90.00 | 90.00 | -107873.183 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.059 | 10.983 | 11.902 | 90.00 | 90.00 | 90.00 | -915.445 eV | 0.52% | 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.