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) | 5.701 | 9.908 | 31.214 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.439 | 9.983 | 29.935 | 90.00 | 90.00 | 90.00 | -1120.698 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 5.505 | 9.637 | 30.413 | 90.00 | 90.00 | 90.00 | -145053.415 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 5.693 | 9.896 | 31.158 | 90.00 | 90.00 | 90.00 | -1114.725 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.447 | 9.830 | 30.373 | 90.00 | 90.00 | 90.00 | -1120.357 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.511 | 9.477 | 30.412 | 90.00 | 90.00 | 90.00 | -145053.580 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.675 | 9.824 | 31.046 | 90.00 | 90.00 | 90.00 | -1114.697 eV | 0.31% | 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.