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) | 7.471 | 14.283 | 25.940 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.299 | 14.082 | 25.976 | 90.00 | 90.00 | 90.00 | -1891.873 eV | 0.64% | Download CIF |
| MACE-OFF | Pbca (61) | 7.233 | 13.913 | 25.330 | 90.00 | 90.00 | 90.00 | -204158.619 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pbca (61) | 7.471 | 14.286 | 25.946 | 90.00 | 90.00 | 90.00 | -1883.385 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.213 | 14.183 | 26.025 | 90.00 | 90.00 | 90.00 | -1891.876 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.079 | 14.062 | 25.589 | 90.00 | 90.00 | 90.00 | -204158.549 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.320 | 14.336 | 26.099 | 90.00 | 90.00 | 90.00 | -1883.256 eV | 0.50% | 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.