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) | 11.348 | 3.710 | 27.723 | 90.00 | 94.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.266 | 3.658 | 27.427 | 90.00 | 94.80 | 90.00 | -801.843 eV | 0.55% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.349 | 3.709 | 27.721 | 90.00 | 94.96 | 90.00 | -105623.612 kJ/mol | 0.01% | Download CIF |
| UMA | P21/c (14) | 11.358 | 3.714 | 27.753 | 90.00 | 94.92 | 90.00 | -798.281 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.298 | 3.613 | 27.506 | 90.00 | 94.65 | 90.00 | -801.824 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.355 | 3.662 | 27.730 | 90.00 | 95.70 | 90.00 | -105623.656 kJ/mol | 0.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.374 | 3.749 | 28.056 | 90.00 | 94.79 | 90.00 | -798.252 eV | 0.43% | 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.