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 | P-1 (2) | 9.855 | 10.531 | 10.911 | 74.86 | 78.27 | 84.83 | - | - | Download CIF |
| MACE | P-1 (2) | 9.904 | 10.347 | 10.837 | 77.31 | 75.40 | 85.15 | -749.741 eV | 1.01% | Download CIF |
| MACE-OFF | P-1 (2) | 9.754 | 10.452 | 10.769 | 73.84 | 78.00 | 82.99 | -91140.393 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 9.875 | 10.553 | 10.941 | 74.88 | 78.18 | 84.77 | -745.323 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.468 | 10.870 | 11.123 | 76.00 | 76.31 | 86.37 | -749.616 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.637 | 10.478 | 10.919 | 73.34 | 79.97 | 83.59 | -91140.352 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.605 | 10.579 | 11.480 | 76.97 | 81.70 | 87.22 | -745.254 eV | 2.10% | 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.