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 | Cc (9) | 16.281 | 13.847 | 9.923 | 90.00 | 90.72 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 16.325 | 13.834 | 9.845 | 90.00 | 91.08 | 90.00 | -1508.430 eV | 0.23% | Download CIF |
| MACE-OFF | Cc (9) | 16.208 | 13.841 | 9.411 | 90.00 | 90.63 | 90.00 | -152006.430 kJ/mol | 0.95% | Download CIF |
| UMA | Cc (9) | 16.312 | 13.867 | 9.752 | 90.00 | 90.75 | 90.00 | -1506.358 eV | 0.35% | Download CIF |
| GAFF+MACE | Cc (9) | 16.238 | 14.616 | 9.233 | 90.00 | 92.55 | 90.00 | -1508.488 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 15.943 | 14.300 | 9.073 | 90.00 | 90.95 | 90.00 | -152006.579 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | Cc (9) | 16.095 | 14.634 | 9.228 | 90.00 | 91.18 | 90.00 | -1506.377 eV | 2.35% | 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.