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) | 7.197 | 11.802 | 15.372 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.260 | 11.660 | 14.639 | 90.00 | 90.00 | 90.00 | -867.550 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 6.925 | 11.724 | 14.938 | 90.00 | 90.00 | 90.00 | -91485.809 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 7.105 | 11.729 | 14.984 | 90.00 | 90.00 | 90.00 | -863.278 eV | 0.74% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.111 | 10.790 | 13.041 | 90.00 | 90.00 | 90.00 | -867.473 eV | 8.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.196 | 11.262 | 14.649 | 90.00 | 90.00 | 90.00 | -91485.973 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.127 | 10.460 | 13.800 | 90.00 | 90.00 | 90.00 | -862.296 eV | 8.07% | 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.