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) | 7.268 | 17.279 | 14.774 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.294 | 17.264 | 14.709 | 90.00 | 90.00 | 90.00 | -1331.281 eV | 0.15% | Download CIF |
| MACE-OFF | Pbca (61) | 7.299 | 17.142 | 14.665 | 90.00 | 90.00 | 90.00 | -157278.030 kJ/mol | 0.33% | Download CIF |
| UMA Best | Pbca (61) | 7.289 | 17.310 | 14.795 | 90.00 | 90.00 | 90.00 | -1327.374 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.467 | 17.117 | 14.443 | 90.00 | 90.00 | 90.00 | -1330.978 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.346 | 17.094 | 14.615 | 90.00 | 90.00 | 90.00 | -157278.005 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.580 | 17.269 | 14.768 | 90.00 | 90.00 | 90.00 | -1327.277 eV | 0.73% | 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.