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) | 25.671 | 11.933 | 16.617 | 90.00 | 103.97 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.869 | 12.247 | 15.989 | 90.00 | 103.55 | 90.00 | -3244.219 eV | 1.63% | Download CIF |
| MACE-OFF | C2/c (15) | 25.062 | 11.597 | 16.104 | 90.00 | 101.72 | 90.00 | -393156.300 kJ/mol | 1.59% | Download CIF |
| UMA Best | C2/c (15) | 25.526 | 11.860 | 16.317 | 90.00 | 102.73 | 90.00 | -3227.462 eV | 0.61% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.086 | 11.743 | 16.126 | 90.00 | 101.88 | 90.00 | -3243.096 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.098 | 11.514 | 16.092 | 90.00 | 101.60 | 90.00 | -393155.730 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.343 | 11.694 | 16.475 | 90.00 | 102.58 | 90.00 | -3227.059 eV | 0.82% | 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.