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) | 9.094 | 11.642 | 9.371 | 90.00 | 91.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.061 | 11.599 | 9.384 | 90.00 | 91.39 | 90.00 | -660.405 eV | 0.15% | Download CIF |
| MACE-OFF | P21 (4) | 8.964 | 11.489 | 9.207 | 90.00 | 91.59 | 90.00 | -74830.299 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 9.099 | 11.649 | 9.375 | 90.00 | 91.37 | 90.00 | -658.494 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.363 | 11.602 | 9.919 | 90.00 | 98.31 | 90.00 | -660.539 eV | 3.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.903 | 11.572 | 9.211 | 90.00 | 92.44 | 90.00 | -74830.272 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21 (4) | 8.980 | 11.747 | 9.338 | 90.00 | 91.77 | 90.00 | -658.479 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.