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) | 6.875 | 10.764 | 12.729 | 90.00 | 106.23 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.875 | 10.764 | 12.729 | 90.00 | 106.23 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.679 | 10.647 | 12.707 | 90.00 | 106.27 | 90.00 | -119822.385 kJ/mol | 0.69% | Download CIF |
| UMA | P21/c (14) | 6.980 | 10.900 | 12.913 | 90.00 | 106.34 | 90.00 | -532.882 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.875 | 10.764 | 12.729 | 90.00 | 106.23 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.614 | 11.177 | 12.594 | 90.00 | 105.07 | 90.00 | -119822.290 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21 (4) | 7.010 | 10.997 | 12.780 | 90.00 | 105.22 | 90.00 | -532.844 eV | 0.85% | 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.