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) | 8.875 | 26.745 | 21.624 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.603 | 26.471 | 20.950 | 90.00 | 90.00 | 90.00 | -3308.610 eV | 1.20% | Download CIF |
| MACE-OFF | Pbca (61) | 8.577 | 26.293 | 21.568 | 90.00 | 90.00 | 90.00 | -338331.270 kJ/mol | 0.88% | Download CIF |
| UMA Best | Pbca (61) | 8.794 | 26.586 | 21.606 | 90.00 | 90.00 | 90.00 | -3293.578 eV | 0.26% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.711 | 25.928 | 21.042 | 90.00 | 90.00 | 90.00 | -3307.825 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.647 | 26.199 | 21.376 | 90.00 | 90.00 | 90.00 | -338330.923 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.770 | 26.490 | 21.481 | 90.00 | 90.00 | 90.00 | -3293.086 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.