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/c (14) | 11.024 | 8.117 | 15.807 | 90.00 | 114.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.833 | 8.042 | 16.845 | 90.00 | 121.24 | 90.00 | -855.431 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 10.695 | 7.737 | 15.469 | 90.00 | 113.70 | 90.00 | -95526.594 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 10.892 | 8.001 | 15.686 | 90.00 | 114.03 | 90.00 | -852.950 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.447 | 7.617 | 17.148 | 90.00 | 120.23 | 90.00 | -855.066 eV | 3.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.029 | 7.359 | 16.849 | 90.00 | 118.57 | 90.00 | -95526.421 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.478 | 7.550 | 17.118 | 90.00 | 119.34 | 90.00 | -852.619 eV | 3.67% | 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.