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) | 7.400 | 14.597 | 22.700 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.397 | 14.456 | 22.479 | 90.00 | 90.00 | 90.00 | -1638.668 eV | 0.33% | Download CIF |
| MACE-OFF | Pbca (61) | 7.218 | 14.421 | 22.439 | 90.00 | 90.00 | 90.00 | -170923.799 kJ/mol | 0.80% | Download CIF |
| UMA Best | Pbca (61) | 7.401 | 14.602 | 22.709 | 90.00 | 90.00 | 90.00 | -1639.009 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.502 | 14.267 | 22.321 | 90.00 | 90.00 | 90.00 | -1637.571 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.149 | 14.755 | 22.188 | 90.00 | 90.00 | 90.00 | -170923.667 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.469 | 14.893 | 22.347 | 90.00 | 90.00 | 90.00 | -1638.864 eV | 0.75% | 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.