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 | C2/c (15) | 5.476 | 14.377 | 11.143 | 90.00 | 99.10 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 5.431 | 14.255 | 10.835 | 90.00 | 96.71 | 90.00 | -556.593 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 5.496 | 14.388 | 10.971 | 90.00 | 101.05 | 90.00 | -88654.885 kJ/mol | 0.51% | Download CIF |
| UMA | C2/c (15) | 5.533 | 14.491 | 11.237 | 90.00 | 98.40 | 90.00 | -554.400 eV | 0.51% | Download CIF |
| GAFF+MACE | C2/c (15) | 5.536 | 14.234 | 10.721 | 90.00 | 96.66 | 90.00 | -278.298 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF Best | C2/c (15) | 5.450 | 14.401 | 11.036 | 90.00 | 101.19 | 90.00 | -44327.440 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | C2/c (15) | 5.485 | 14.481 | 11.374 | 90.00 | 97.78 | 90.00 | -277.198 eV | 0.62% | 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.