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/m (11) | 8.274 | 6.814 | 13.942 | 90.00 | 104.47 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 8.142 | 6.890 | 13.874 | 90.00 | 104.27 | 90.00 | -553.806 eV | 0.56% | Download CIF |
| MACE-OFF | P21/m (11) | 8.275 | 6.543 | 13.573 | 90.00 | 104.09 | 90.00 | -57412.730 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/m (11) | 8.280 | 6.816 | 13.954 | 90.00 | 104.47 | 90.00 | -550.832 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.125 | 7.100 | 13.875 | 90.00 | 106.00 | 90.00 | -553.814 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.219 | 6.468 | 13.709 | 90.00 | 105.31 | 90.00 | -57412.716 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 8.272 | 6.761 | 14.112 | 90.00 | 105.07 | 90.00 | -550.809 eV | 0.39% | 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.