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) | 3.818 | 13.007 | 12.478 | 90.00 | 94.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.833 | 12.373 | 12.908 | 90.00 | 93.96 | 90.00 | -407.487 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 4.253 | 13.050 | 10.873 | 90.00 | 98.42 | 90.00 | -51724.396 kJ/mol | 4.47% | Download CIF |
| UMA Best | P21/c (14) | 3.841 | 13.012 | 12.506 | 90.00 | 94.52 | 90.00 | -405.714 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.088 | 12.374 | 9.670 | 90.00 | 100.57 | 90.00 | -407.473 eV | 10.68% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.081 | 12.718 | 9.416 | 90.00 | 100.97 | 90.00 | -51724.472 kJ/mol | 10.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.798 | 12.846 | 10.453 | 90.00 | 101.13 | 90.00 | -405.649 eV | 7.82% | 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.