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) | 23.107 | 11.260 | 17.888 | 90.00 | 118.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.610 | 11.227 | 17.497 | 90.00 | 119.10 | 90.00 | -2772.863 eV | 0.82% | Download CIF |
| MACE-OFF | C2/c (15) | 22.301 | 11.244 | 17.358 | 90.00 | 116.95 | 90.00 | -303313.222 kJ/mol | 1.25% | Download CIF |
| UMA Best | C2/c (15) | 22.645 | 11.300 | 17.684 | 90.00 | 117.86 | 90.00 | -2763.067 eV | 0.64% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.008 | 11.127 | 17.996 | 90.00 | 120.44 | 90.00 | -2773.231 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.156 | 11.071 | 17.360 | 90.00 | 118.57 | 90.00 | -303313.600 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.211 | 11.084 | 18.296 | 90.00 | 119.23 | 90.00 | -2762.978 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.