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) | 6.025 | 15.406 | 7.650 | 90.00 | 111.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.833 | 17.535 | 6.760 | 90.00 | 115.33 | 90.00 | -429.998 eV | 5.14% | Download CIF |
| MACE-OFF | P21/c (14) | 5.931 | 14.298 | 7.921 | 90.00 | 107.42 | 90.00 | -78887.264 kJ/mol | 2.41% | Download CIF |
| UMA Best | P21/c (14) | 6.013 | 15.585 | 7.747 | 90.00 | 110.36 | 90.00 | -426.632 eV | 0.53% | Download CIF |
| GAFF+MACE | P21 (4) | 5.857 | 17.188 | 6.746 | 90.00 | 102.30 | 90.00 | -428.027 eV | 5.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.038 | 15.841 | 6.383 | 90.00 | 101.07 | 90.00 | -78886.544 kJ/mol | 4.22% | Download CIF |
| GAFF+UMA | P21 (4) | 5.965 | 16.862 | 7.082 | 90.00 | 104.16 | 90.00 | -425.871 eV | 3.64% | 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.