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) | 5.254 | 12.234 | 14.672 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.201 | 11.965 | 14.133 | 90.00 | 90.00 | 90.00 | -664.672 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 5.160 | 11.908 | 14.301 | 90.00 | 90.00 | 90.00 | -93217.652 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 5.229 | 12.205 | 14.601 | 90.00 | 90.00 | 90.00 | -661.792 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.185 | 11.967 | 13.967 | 90.00 | 90.00 | 90.00 | -664.997 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.190 | 11.786 | 14.255 | 90.00 | 90.00 | 90.00 | -93217.645 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.197 | 12.328 | 14.402 | 90.00 | 90.00 | 90.00 | -661.641 eV | 0.61% | 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.