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) | 6.513 | 8.658 | 31.838 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.378 | 8.628 | 30.842 | 90.00 | 90.00 | 90.00 | -1295.152 eV | 0.92% | Download CIF |
| MACE-OFF | P212121 (19) | 6.332 | 8.556 | 31.554 | 90.00 | 90.00 | 90.00 | -133440.471 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 6.515 | 8.662 | 31.854 | 90.00 | 90.00 | 90.00 | -1290.141 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.381 | 8.620 | 30.882 | 90.00 | 90.00 | 90.00 | -1295.054 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.325 | 8.562 | 31.565 | 90.00 | 90.00 | 90.00 | -133440.480 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.517 | 8.670 | 31.873 | 90.00 | 90.00 | 90.00 | -1290.067 eV | 0.05% | 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.