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) | 10.887 | 5.716 | 12.475 | 90.00 | 107.33 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.787 | 5.624 | 11.972 | 90.00 | 106.48 | 90.00 | -477.116 eV | 1.17% | Download CIF |
| MACE-OFF | P21 (4) | 10.677 | 5.693 | 12.272 | 90.00 | 107.54 | 90.00 | -72933.432 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21 (4) | 10.881 | 5.716 | 12.411 | 90.00 | 107.26 | 90.00 | -475.252 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 10.836 | 5.602 | 11.952 | 90.00 | 106.80 | 90.00 | -477.108 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.653 | 5.736 | 12.443 | 90.00 | 110.94 | 90.00 | -72933.396 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 10.948 | 5.729 | 12.393 | 90.00 | 108.55 | 90.00 | -475.241 eV | 0.35% | 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.