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 | Cc (9) | 19.573 | 13.605 | 8.574 | 90.00 | 104.82 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 19.514 | 13.440 | 8.361 | 90.00 | 104.29 | 90.00 | -1437.431 eV | 0.71% | Download CIF |
| MACE-OFF | Cc (9) | 19.493 | 13.527 | 8.331 | 90.00 | 105.64 | 90.00 | -181605.976 kJ/mol | 0.71% | Download CIF |
| UMA Best | Cc (9) | 19.682 | 13.543 | 8.488 | 90.00 | 104.89 | 90.00 | -1434.443 eV | 0.34% | Download CIF |
| GAFF+MACE | Cc (9) | 18.969 | 13.503 | 8.437 | 90.00 | 105.93 | 90.00 | -1437.213 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 18.771 | 13.575 | 8.359 | 90.00 | 107.40 | 90.00 | -181606.289 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Cc (9) | 19.064 | 13.627 | 8.636 | 90.00 | 106.66 | 90.00 | -1434.348 eV | 0.75% | 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.