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) | 11.325 | 5.811 | 10.418 | 90.00 | 113.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.913 | 6.100 | 10.251 | 90.00 | 111.67 | 90.00 | -410.739 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 11.065 | 5.443 | 10.224 | 90.00 | 112.70 | 90.00 | -73406.617 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 11.362 | 5.828 | 10.456 | 90.00 | 113.63 | 90.00 | -408.596 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.718 | 6.167 | 10.169 | 90.00 | 109.97 | 90.00 | -410.746 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.021 | 5.428 | 10.215 | 90.00 | 112.30 | 90.00 | -73406.621 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.835 | 5.848 | 10.646 | 90.00 | 109.33 | 90.00 | -408.557 eV | 1.59% | 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.