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 | P212121 (19) | 7.657 | 9.119 | 19.194 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.475 | 8.925 | 18.610 | 90.00 | 90.00 | 90.00 | -845.561 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 7.582 | 8.390 | 19.351 | 90.00 | 90.00 | 90.00 | -131137.680 kJ/mol | 1.63% | Download CIF |
| UMA Best | P212121 (19) | 7.655 | 9.117 | 19.194 | 90.00 | 90.00 | 90.00 | -840.132 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.469 | 8.990 | 18.459 | 90.00 | 90.00 | 90.00 | -845.485 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.438 | 9.013 | 18.680 | 90.00 | 90.00 | 90.00 | -132104.854 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.611 | 9.168 | 19.226 | 90.00 | 90.00 | 90.00 | -839.909 eV | 0.22% | 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.