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 | P41 (76) | 12.360 | 12.360 | 11.464 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 12.004 | 12.004 | 10.997 | 90.00 | 90.00 | 90.00 | -1186.529 eV | 1.64% | Download CIF |
| MACE-OFF | P41 (76) | 12.009 | 12.009 | 11.252 | 90.00 | 90.00 | 90.00 | -131335.793 kJ/mol | 1.25% | Download CIF |
| UMA Best | P41 (76) | 12.362 | 12.362 | 11.467 | 90.00 | 90.00 | 90.00 | -1176.811 eV | 0.01% | Download CIF |
| GAFF+MACE | P41 (76) | 11.981 | 11.981 | 11.016 | 90.00 | 90.00 | 90.00 | -1186.515 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 12.064 | 12.064 | 11.254 | 90.00 | 90.00 | 90.00 | -131335.736 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P41 (76) | 12.268 | 12.268 | 11.328 | 90.00 | 90.00 | 90.00 | -1176.789 eV | 0.45% | 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.