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) | 6.098 | 4.886 | 28.496 | 90.00 | 100.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.937 | 4.981 | 27.869 | 90.00 | 100.39 | 90.00 | -555.322 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 6.088 | 4.840 | 29.059 | 90.00 | 99.57 | 90.00 | -80586.726 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 6.138 | 4.928 | 28.661 | 90.00 | 100.61 | 90.00 | -552.331 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.953 | 5.007 | 27.472 | 90.00 | 100.87 | 90.00 | -555.287 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.208 | 4.882 | 28.473 | 90.00 | 101.99 | 90.00 | -80586.667 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.196 | 4.979 | 28.007 | 90.00 | 102.18 | 90.00 | -552.260 eV | 1.02% | 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.