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) | 9.792 | 9.813 | 23.959 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.902 | 10.267 | 24.315 | 90.00 | 90.00 | 90.00 | -1524.551 eV | 1.20% | Download CIF |
| MACE-OFF | Pbca (61) | 9.645 | 9.722 | 23.644 | 90.00 | 90.00 | 90.00 | -236417.240 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pbca (61) | 9.805 | 9.926 | 24.078 | 90.00 | 90.00 | 90.00 | -1521.595 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.890 | 10.283 | 24.310 | 90.00 | 90.00 | 90.00 | -1524.557 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.284 | 9.479 | 25.015 | 90.00 | 90.00 | 90.00 | -236416.753 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.357 | 9.842 | 25.468 | 90.00 | 90.00 | 90.00 | -1521.390 eV | 1.84% | 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.