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) | 23.566 | 10.646 | 11.176 | 90.00 | 113.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.566 | 10.421 | 11.389 | 90.00 | 114.89 | 90.00 | -1753.640 eV | 1.51% | Download CIF |
| MACE-OFF | C2/c (15) | 22.480 | 10.611 | 10.687 | 90.00 | 114.56 | 90.00 | -139245.387 kJ/mol | 1.66% | Download CIF |
| UMA Best | C2/c (15) | 23.570 | 10.649 | 11.178 | 90.00 | 113.47 | 90.00 | -1749.737 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.437 | 11.353 | 12.439 | 112.39 | 114.80 | 90.00 | -876.817 eV | 14.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.687 | 10.836 | 12.409 | 112.19 | 115.51 | 90.00 | -69622.621 kJ/mol | 13.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.714 | 11.099 | 12.606 | 111.70 | 115.15 | 90.00 | -874.867 eV | 14.10% | 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.