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) | 4.554 | 11.932 | 26.523 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.409 | 11.370 | 28.131 | 90.00 | 90.00 | 90.00 | -987.098 eV | 2.33% | Download CIF |
| MACE-OFF | P212121 (19) | 4.444 | 11.558 | 26.539 | 90.00 | 90.00 | 90.00 | -118075.794 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 4.555 | 11.934 | 26.532 | 90.00 | 90.00 | 90.00 | -984.442 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.207 | 11.307 | 29.447 | 90.00 | 90.00 | 90.00 | -987.430 eV | 3.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.396 | 11.527 | 27.378 | 90.00 | 90.00 | 90.00 | -118075.728 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.428 | 11.686 | 27.696 | 90.00 | 90.00 | 90.00 | -984.396 eV | 1.54% | 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.