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) | 5.996 | 14.786 | 20.531 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.013 | 14.829 | 20.522 | 90.00 | 90.00 | 90.00 | -1227.819 eV | 0.10% | Download CIF |
| MACE-OFF | P212121 (19) | 5.844 | 14.284 | 20.274 | 90.00 | 90.00 | 90.00 | -124550.184 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 5.985 | 14.764 | 20.514 | 90.00 | 90.00 | 90.00 | -1225.619 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.571 | 14.854 | 18.739 | 90.00 | 90.00 | 90.00 | -1227.521 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.223 | 14.506 | 19.270 | 90.00 | 90.00 | 90.00 | -124549.607 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.419 | 14.471 | 19.380 | 90.00 | 90.00 | 90.00 | -1225.106 eV | 2.46% | 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.