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 | P21 (4) | 11.680 | 8.089 | 13.804 | 90.00 | 92.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.383 | 8.023 | 13.242 | 90.00 | 91.72 | 90.00 | -813.814 eV | 1.31% | Download CIF |
| MACE-OFF | P21 (4) | 11.356 | 7.954 | 13.495 | 90.00 | 90.78 | 90.00 | -94491.594 kJ/mol | 1.27% | Download CIF |
| UMA | P21 (4) | 11.552 | 8.063 | 13.744 | 90.00 | 91.74 | 90.00 | -811.374 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 11.455 | 8.023 | 13.452 | 90.00 | 91.88 | 90.00 | -813.598 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.431 | 7.994 | 13.562 | 90.00 | 91.51 | 90.00 | -94491.556 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA Best | P21 (4) | 11.598 | 8.035 | 13.756 | 90.00 | 92.10 | 90.00 | -811.262 eV | 0.33% | 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.