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) | 8.170 | 8.818 | 23.538 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.989 | 9.190 | 22.906 | 90.00 | 90.00 | 90.00 | -1096.781 eV | 1.52% | Download CIF |
| MACE-OFF | Pbca (61) | 8.298 | 8.620 | 22.769 | 90.00 | 90.00 | 90.00 | -176452.093 kJ/mol | 1.18% | Download CIF |
| UMA Best | Pbca (61) | 8.173 | 8.821 | 23.548 | 90.00 | 90.00 | 90.00 | -1092.762 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.826 | 9.220 | 23.531 | 90.00 | 90.00 | 90.00 | -1096.808 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.105 | 8.315 | 23.959 | 90.00 | 90.00 | 90.00 | -176451.951 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.983 | 8.619 | 24.797 | 90.00 | 90.00 | 90.00 | -1092.727 eV | 1.65% | 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.