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) | 6.973 | 12.483 | 13.903 | 66.89 | 82.00 | 80.68 | - | - | Download CIF |
| MACE | P-1 (2) | 6.848 | 12.529 | 13.897 | 66.17 | 81.46 | 81.11 | -754.970 eV | 0.52% | Download CIF |
| MACE-OFF | P-1 (2) | 6.799 | 12.386 | 13.515 | 66.89 | 81.26 | 80.20 | -84347.555 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 6.931 | 12.485 | 13.828 | 66.66 | 81.63 | 80.38 | -751.478 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.815 | 12.534 | 14.071 | 65.36 | 79.34 | 82.05 | -754.968 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.801 | 12.314 | 13.551 | 66.74 | 81.19 | 80.93 | -84347.538 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.921 | 12.473 | 13.897 | 65.96 | 81.20 | 82.24 | -751.348 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.