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) | 23.724 | 12.060 | 15.679 | 90.00 | 129.56 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.075 | 11.844 | 15.211 | 90.00 | 129.85 | 90.00 | -2403.872 eV | 1.28% | Download CIF |
| MACE-OFF | C2/c (15) | 22.601 | 11.789 | 15.294 | 90.00 | 129.67 | 90.00 | -269894.941 kJ/mol | 1.58% | Download CIF |
| UMA Best | C2/c (15) | 23.463 | 12.051 | 15.621 | 90.00 | 129.66 | 90.00 | -2391.596 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.917 | 11.861 | 15.474 | 90.00 | 130.18 | 90.00 | -2403.723 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.655 | 11.892 | 15.481 | 90.00 | 130.51 | 90.00 | -269894.734 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.388 | 12.092 | 15.905 | 90.00 | 130.42 | 90.00 | -2391.361 eV | 0.60% | 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.