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 | Pbca (61) | 12.246 | 19.924 | 16.125 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.207 | 19.497 | 16.255 | 90.00 | 90.00 | 90.00 | -2578.695 eV | 0.54% | Download CIF |
| MACE-OFF | Pbca (61) | 12.119 | 19.803 | 15.854 | 90.00 | 90.00 | 90.00 | -294485.835 kJ/mol | 0.56% | Download CIF |
| UMA Best | Pbca (61) | 12.248 | 19.927 | 16.128 | 90.00 | 90.00 | 90.00 | -2568.981 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.434 | 18.920 | 16.397 | 90.00 | 90.00 | 90.00 | -2578.782 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.396 | 18.819 | 15.862 | 90.00 | 90.00 | 90.00 | -294486.351 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.273 | 19.512 | 16.207 | 90.00 | 90.00 | 90.00 | -2568.782 eV | 0.47% | 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.