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) | 8.821 | 9.509 | 19.681 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.780 | 9.647 | 19.294 | 90.00 | 90.00 | 90.00 | -1136.735 eV | 0.65% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.792 | 9.298 | 19.826 | 90.00 | 90.00 | 90.00 | -203812.567 kJ/mol | 0.55% | Download CIF |
| UMA | Pbca (61) | 8.939 | 9.655 | 19.953 | 90.00 | 90.00 | 90.00 | -1130.031 eV | 0.71% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.247 | 10.357 | 18.894 | 90.00 | 90.00 | 90.00 | -1136.535 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.253 | 10.428 | 18.985 | 90.00 | 90.00 | 90.00 | -203811.740 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.331 | 10.670 | 19.598 | 90.00 | 90.00 | 90.00 | -1129.112 eV | 3.03% | 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.