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) | 7.463 | 13.624 | 14.586 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.400 | 13.539 | 13.949 | 90.00 | 90.00 | 90.00 | -1042.694 eV | 0.97% | Download CIF |
| MACE-OFF | Pbca (61) | 7.151 | 13.420 | 14.349 | 90.00 | 90.00 | 90.00 | -124069.193 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pbca (61) | 7.464 | 13.668 | 14.623 | 90.00 | 90.00 | 90.00 | -1037.632 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.402 | 13.666 | 13.879 | 90.00 | 90.00 | 90.00 | -1042.690 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.120 | 13.503 | 14.360 | 90.00 | 90.00 | 90.00 | -124069.193 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.332 | 14.033 | 14.570 | 90.00 | 90.00 | 90.00 | -1037.585 eV | 0.81% | 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.