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 | P41 (76) | 11.333 | 11.333 | 7.421 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 11.190 | 11.190 | 7.290 | 90.00 | 90.00 | 90.00 | -664.516 eV | 0.72% | Download CIF |
| MACE-OFF | P41 (76) | 11.063 | 11.063 | 7.317 | 90.00 | 90.00 | 90.00 | -93218.512 kJ/mol | 1.03% | Download CIF |
| UMA Best | P41 (76) | 11.287 | 11.287 | 7.333 | 90.00 | 90.00 | 90.00 | -662.753 eV | 0.33% | Download CIF |
| GAFF+MACE | P41 (76) | 10.919 | 10.919 | 7.477 | 90.00 | 90.00 | 90.00 | -664.807 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 10.950 | 10.950 | 7.420 | 90.00 | 90.00 | 90.00 | -93218.515 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P41 (76) | 11.124 | 11.124 | 7.462 | 90.00 | 90.00 | 90.00 | -662.393 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.