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) | 8.391 | 5.022 | 9.654 | 90.00 | 99.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.489 | 4.807 | 9.610 | 90.00 | 100.46 | 90.00 | -286.045 eV | 1.08% | Download CIF |
| MACE-OFF | P21 (4) | 8.318 | 4.955 | 9.387 | 90.00 | 99.97 | 90.00 | -40371.871 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21 (4) | 8.401 | 5.024 | 9.669 | 90.00 | 99.51 | 90.00 | -284.928 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 8.414 | 4.876 | 9.656 | 90.00 | 101.46 | 90.00 | -286.025 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.325 | 5.048 | 9.215 | 90.00 | 100.59 | 90.00 | -40371.868 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 8.416 | 5.097 | 9.527 | 90.00 | 100.67 | 90.00 | -284.903 eV | 0.63% | 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.