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) | 7.442 | 14.816 | 21.033 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.851 | 14.731 | 20.149 | 90.00 | 90.00 | 90.00 | -1392.396 eV | 2.12% | Download CIF |
| MACE-OFF | P212121 (19) | 7.201 | 14.709 | 21.023 | 90.00 | 90.00 | 90.00 | -176174.765 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 7.347 | 14.943 | 21.291 | 90.00 | 90.00 | 90.00 | -1387.112 eV | 0.56% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.624 | 15.442 | 20.844 | 90.00 | 90.00 | 90.00 | -1391.336 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.875 | 14.898 | 21.483 | 90.00 | 90.00 | 90.00 | -176174.689 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.957 | 15.279 | 21.675 | 90.00 | 90.00 | 90.00 | -1387.069 eV | 2.12% | 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.