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) | 5.426 | 18.552 | 12.129 | 90.00 | 94.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.690 | 20.157 | 12.297 | 90.00 | 99.79 | 90.00 | -723.182 eV | 2.94% | Download CIF |
| MACE-OFF | P21/c (14) | 5.250 | 18.013 | 12.867 | 90.00 | 91.86 | 90.00 | -145571.572 kJ/mol | 2.32% | Download CIF |
| UMA Best | P21/c (14) | 5.632 | 19.116 | 12.312 | 90.00 | 96.19 | 90.00 | -717.851 eV | 1.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.924 | 21.774 | 12.020 | 90.00 | 98.42 | 90.00 | -725.601 eV | 4.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.836 | 18.587 | 14.044 | 90.00 | 91.47 | 90.00 | -145571.094 kJ/mol | 4.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.785 | 18.545 | 15.555 | 90.00 | 96.52 | 90.00 | -716.092 eV | 6.83% | 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.