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) | 9.487 | 16.681 | 14.203 | 90.00 | 103.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.397 | 16.639 | 13.858 | 90.00 | 104.24 | 90.00 | -1449.463 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 9.370 | 16.388 | 13.406 | 90.00 | 103.12 | 90.00 | -150015.249 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 9.433 | 16.652 | 13.987 | 90.00 | 103.23 | 90.00 | -1443.818 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.344 | 18.481 | 12.516 | 90.00 | 109.55 | 90.00 | -1449.480 eV | 4.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.536 | 17.657 | 12.590 | 90.00 | 109.78 | 90.00 | -150015.202 kJ/mol | 3.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.635 | 17.860 | 12.952 | 90.00 | 110.24 | 90.00 | -1443.638 eV | 3.50% | 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.