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) | 6.729 | 6.747 | 27.993 | 90.00 | 90.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.750 | 6.640 | 26.412 | 90.00 | 90.15 | 90.00 | -901.241 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 6.548 | 6.599 | 27.850 | 90.00 | 90.83 | 90.00 | -122297.153 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 6.610 | 6.723 | 28.164 | 90.00 | 90.75 | 90.00 | -899.207 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 6.728 | 6.660 | 13.667 | 90.00 | 104.04 | 90.00 | -450.609 eV | 10.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.769 | 6.527 | 14.054 | 90.00 | 103.07 | 90.00 | -61148.550 kJ/mol | 10.14% | Download CIF |
| GAFF+UMA | P21 (4) | 6.795 | 6.645 | 14.334 | 90.00 | 102.58 | 90.00 | -449.474 eV | 9.70% | 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.