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) | 9.106 | 11.166 | 22.368 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.641 | 11.591 | 22.288 | 90.00 | 90.00 | 90.00 | -1488.030 eV | 1.55% | Download CIF |
| MACE-OFF | P212121 (19) | 8.965 | 10.976 | 21.859 | 90.00 | 90.00 | 90.00 | -172343.533 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 9.109 | 11.172 | 22.375 | 90.00 | 90.00 | 90.00 | -1480.665 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.720 | 11.383 | 22.383 | 90.00 | 90.00 | 90.00 | -1487.882 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.926 | 11.070 | 22.225 | 90.00 | 90.00 | 90.00 | -172343.256 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.085 | 11.167 | 22.336 | 90.00 | 90.00 | 90.00 | -1480.466 eV | 0.06% | 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.