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 | P21212 (18) | 9.579 | 20.959 | 10.371 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 9.361 | 20.459 | 9.729 | 90.00 | 90.00 | 90.00 | -1299.128 eV | 1.81% | Download CIF |
| MACE-OFF | P21212 (18) | 9.493 | 20.616 | 9.873 | 90.00 | 90.00 | 90.00 | -137215.174 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21212 (18) | 9.581 | 20.969 | 10.374 | 90.00 | 90.00 | 90.00 | -1295.062 eV | 0.02% | Download CIF |
| GAFF+MACE | P21212 (18) | 9.198 | 20.684 | 10.042 | 90.00 | 90.00 | 90.00 | -1298.627 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 9.282 | 20.535 | 10.047 | 90.00 | 90.00 | 90.00 | -137215.021 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21212 (18) | 9.413 | 20.809 | 10.184 | 90.00 | 90.00 | 90.00 | -1294.938 eV | 0.71% | 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.