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) | 5.333 | 5.633 | 21.203 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.226 | 5.667 | 20.860 | 90.00 | 90.00 | 90.00 | -396.929 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 5.340 | 5.398 | 21.398 | 90.00 | 90.00 | 90.00 | -65699.026 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 5.336 | 5.637 | 21.216 | 90.00 | 90.00 | 90.00 | -397.498 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.170 | 6.120 | 19.610 | 90.00 | 90.00 | 90.00 | -396.962 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.238 | 6.004 | 19.083 | 90.00 | 90.00 | 90.00 | -65698.805 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.072 | 6.133 | 20.734 | 90.00 | 90.00 | 90.00 | -397.511 eV | 2.66% | 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.