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 | P21212 (18) | 17.588 | 21.794 | 5.748 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 17.190 | 21.421 | 5.279 | 90.00 | 90.00 | 90.00 | -1360.816 eV | 2.02% | Download CIF |
| MACE-OFF | P21212 (18) | 17.375 | 21.789 | 5.520 | 90.00 | 90.00 | 90.00 | -173755.560 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21212 (18) | 17.487 | 21.826 | 5.659 | 90.00 | 90.00 | 90.00 | -1354.793 eV | 0.38% | Download CIF |
| GAFF+MACE | P21212 (18) | 17.754 | 21.578 | 5.233 | 90.00 | 90.00 | 90.00 | -1360.291 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 17.592 | 21.636 | 5.339 | 90.00 | 90.00 | 90.00 | -173755.582 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21212 (18) | 17.474 | 21.720 | 5.620 | 90.00 | 90.00 | 90.00 | -1354.715 eV | 0.53% | 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.