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 | P21 (4) | 11.907 | 7.635 | 13.821 | 90.00 | 115.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.788 | 7.421 | 13.924 | 90.00 | 114.83 | 90.00 | -762.697 eV | 0.81% | Download CIF |
| MACE-OFF | P21 (4) | 11.641 | 7.448 | 13.531 | 90.00 | 114.69 | 90.00 | -88457.188 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21 (4) | 11.887 | 7.621 | 13.814 | 90.00 | 115.43 | 90.00 | -759.071 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 11.808 | 7.394 | 13.985 | 90.00 | 114.90 | 90.00 | -762.691 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.624 | 7.380 | 13.580 | 90.00 | 114.40 | 90.00 | -88457.184 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 11.843 | 7.448 | 13.882 | 90.00 | 115.03 | 90.00 | -759.016 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.