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/c (14) | 8.844 | 16.436 | 8.926 | 90.00 | 114.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.214 | 16.620 | 8.688 | 90.00 | 115.21 | 90.00 | -761.759 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 8.567 | 15.836 | 8.974 | 90.00 | 112.99 | 90.00 | -84532.853 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 8.804 | 16.360 | 8.896 | 90.00 | 114.71 | 90.00 | -758.279 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.229 | 16.672 | 8.677 | 90.00 | 115.15 | 90.00 | -761.739 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.827 | 15.731 | 8.597 | 90.00 | 111.93 | 90.00 | -84532.994 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.681 | 16.525 | 8.641 | 90.00 | 110.04 | 90.00 | -757.883 eV | 1.37% | 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.