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 | P21 (4) | 5.012 | 8.779 | 9.888 | 90.00 | 93.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.672 | 8.603 | 10.048 | 90.00 | 94.82 | 90.00 | -314.388 eV | 1.86% | Download CIF |
| MACE-OFF | P21 (4) | 4.768 | 8.481 | 10.526 | 90.00 | 93.66 | 90.00 | -44533.933 kJ/mol | 2.47% | Download CIF |
| UMA | P21 (4) | 4.901 | 8.914 | 10.065 | 90.00 | 94.56 | 90.00 | -313.714 eV | 1.03% | Download CIF |
| GAFF+MACE | P21 (4) | 4.733 | 8.572 | 10.009 | 90.00 | 95.66 | 90.00 | -314.723 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.960 | 8.579 | 9.897 | 90.00 | 95.56 | 90.00 | -44534.306 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA Best | P21 (4) | 5.022 | 8.730 | 9.950 | 90.00 | 94.06 | 90.00 | -313.910 eV | 0.29% | 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.