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) | 5.675 | 14.078 | 15.839 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.705 | 13.997 | 16.348 | 90.00 | 90.00 | 90.00 | -815.677 eV | 3.48% | Download CIF |
| MACE-OFF | P212121 (19) | 5.545 | 13.952 | 15.411 | 90.00 | 90.00 | 90.00 | -111273.920 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 5.640 | 14.225 | 15.759 | 90.00 | 90.00 | 90.00 | -812.707 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.896 | 13.084 | 15.208 | 90.00 | 90.00 | 90.00 | -814.391 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.084 | 12.450 | 15.395 | 90.00 | 90.00 | 90.00 | -111273.671 kJ/mol | 3.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.243 | 12.685 | 15.806 | 90.00 | 90.00 | 90.00 | -811.937 eV | 3.35% | 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.