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) | 4.547 | 10.396 | 27.085 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.617 | 9.983 | 25.688 | 90.00 | 90.00 | 90.00 | -800.148 eV | 1.78% | Download CIF |
| MACE-OFF | P212121 (19) | 4.258 | 10.113 | 27.504 | 90.00 | 90.00 | 90.00 | -97137.412 kJ/mol | 1.77% | Download CIF |
| UMA Best | P212121 (19) | 4.540 | 10.441 | 27.260 | 90.00 | 90.00 | 90.00 | -798.169 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.866 | 10.251 | 29.324 | 90.00 | 90.00 | 90.00 | -800.551 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.272 | 9.728 | 28.198 | 90.00 | 90.00 | 90.00 | -97137.406 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.526 | 9.839 | 27.902 | 90.00 | 90.00 | 90.00 | -798.065 eV | 1.47% | 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.