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) | 16.424 | 5.336 | 17.107 | 90.00 | 114.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.360 | 5.301 | 17.424 | 90.00 | 116.31 | 90.00 | -944.523 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 16.258 | 5.315 | 16.957 | 90.00 | 114.48 | 90.00 | -109726.057 kJ/mol | 0.39% | Download CIF |
| UMA Best | P21/c (14) | 16.438 | 5.341 | 17.125 | 90.00 | 114.59 | 90.00 | -941.796 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.506 | 5.164 | 17.954 | 90.00 | 117.25 | 90.00 | -944.552 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.999 | 5.332 | 16.914 | 90.00 | 114.01 | 90.00 | -109726.069 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.635 | 5.211 | 17.877 | 90.00 | 116.12 | 90.00 | -941.754 eV | 1.50% | 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.