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 | C2/c (15) | 12.295 | 10.657 | 20.763 | 90.00 | 94.31 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.595 | 9.905 | 22.714 | 90.00 | 103.03 | 90.00 | -1745.354 eV | 3.96% | Download CIF |
| MACE-OFF | C2/c (15) | 12.285 | 10.433 | 20.553 | 90.00 | 95.81 | 90.00 | -287431.436 kJ/mol | 0.67% | Download CIF |
| UMA Best | C2/c (15) | 12.297 | 10.659 | 20.773 | 90.00 | 94.29 | 90.00 | -1737.365 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.960 | 9.543 | 22.799 | 90.00 | 103.73 | 90.00 | -1745.511 eV | 5.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.285 | 10.435 | 20.547 | 90.00 | 95.79 | 90.00 | -287431.436 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.065 | 10.978 | 20.376 | 90.00 | 91.85 | 90.00 | -1737.395 eV | 1.35% | 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.