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) | 10.471 | 12.152 | 19.332 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.372 | 11.843 | 18.868 | 90.00 | 90.00 | 90.00 | -1561.552 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 10.262 | 11.932 | 18.816 | 90.00 | 90.00 | 90.00 | -176594.798 kJ/mol | 1.08% | Download CIF |
| UMA Best | P212121 (19) | 10.423 | 12.106 | 19.219 | 90.00 | 90.00 | 90.00 | -1556.211 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.432 | 11.682 | 18.789 | 90.00 | 90.00 | 90.00 | -1561.567 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.143 | 11.968 | 18.812 | 90.00 | 90.00 | 90.00 | -176594.773 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.299 | 12.061 | 19.031 | 90.00 | 90.00 | 90.00 | -1556.161 eV | 0.66% | 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.