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 | P2 (3) | 16.692 | 3.319 | 17.179 | 90.00 | 92.53 | 90.00 | - | - | Download CIF |
| MACE | P2 (3) | 13.491 | 4.244 | 16.385 | 90.00 | 97.70 | 90.00 | -548.169 eV | 9.09% | Download CIF |
| MACE-OFF | P2 (3) | 16.128 | 4.448 | 18.003 | 90.00 | 99.92 | 90.00 | -65263.248 kJ/mol | 7.72% | Download CIF |
| UMA | P2 (3) | 13.721 | 4.753 | 15.746 | 90.00 | 102.92 | 90.00 | -546.226 eV | 12.52% | Download CIF |
| GAFF+MACE | P2 (3) | 14.038 | 3.920 | 15.549 | 90.00 | 96.72 | 90.00 | -548.653 eV | 7.63% | Download CIF |
| GAFF+MACE-OFF | P2 (3) | 13.944 | 3.925 | 14.970 | 90.00 | 105.93 | 90.00 | -65264.079 kJ/mol | 9.17% | Download CIF |
| GAFF+UMA Best | P2 (3) | 15.084 | 3.917 | 16.493 | 90.00 | 92.09 | 90.00 | -546.481 eV | 5.31% | 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.