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) | 7.114 | 5.597 | 12.616 | 90.00 | 102.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.047 | 5.652 | 12.272 | 90.00 | 103.26 | 90.00 | -331.212 eV | 0.83% | Download CIF |
| MACE-OFF | P21 (4) | 6.877 | 5.623 | 12.430 | 90.00 | 101.61 | 90.00 | -40479.658 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 7.121 | 5.604 | 12.615 | 90.00 | 102.74 | 90.00 | -329.765 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.380 | 5.429 | 12.139 | 90.00 | 101.35 | 90.00 | -331.143 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.959 | 5.519 | 12.398 | 90.00 | 99.76 | 90.00 | -40479.649 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 7.317 | 5.468 | 12.522 | 90.00 | 102.34 | 90.00 | -329.748 eV | 1.02% | 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.