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) | 7.076 | 8.994 | 30.319 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.473 | 8.718 | 31.345 | 90.00 | 90.00 | 90.00 | -1237.114 eV | 2.49% | Download CIF |
| MACE-OFF | P212121 (19) | 6.828 | 8.865 | 30.063 | 90.00 | 90.00 | 90.00 | -143113.618 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 7.077 | 8.996 | 30.332 | 90.00 | 90.00 | 90.00 | -1231.601 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.667 | 8.394 | 31.211 | 90.00 | 90.00 | 90.00 | -1236.902 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.013 | 8.614 | 30.511 | 90.00 | 90.00 | 90.00 | -143113.512 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.095 | 8.732 | 30.723 | 90.00 | 90.00 | 90.00 | -1231.517 eV | 0.75% | 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.