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) | 9.785 | 12.858 | 14.766 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.545 | 12.661 | 14.726 | 90.00 | 90.00 | 90.00 | -1183.539 eV | 0.71% | Download CIF |
| MACE-OFF | Pbca (61) | 10.109 | 11.870 | 14.282 | 90.00 | 90.00 | 90.00 | -189339.521 kJ/mol | 2.38% | Download CIF |
| UMA Best | Pbca (61) | 9.786 | 12.857 | 14.770 | 90.00 | 90.00 | 90.00 | -1178.366 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.146 | 12.753 | 15.137 | 90.00 | 90.00 | 90.00 | -1183.588 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.257 | 12.614 | 15.032 | 90.00 | 90.00 | 90.00 | -189339.031 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.708 | 12.823 | 14.806 | 90.00 | 90.00 | 90.00 | -1178.369 eV | 0.22% | 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.