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 (4) | 9.605 | 7.484 | 11.860 | 90.00 | 99.66 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.434 | 7.108 | 12.005 | 90.00 | 100.67 | 90.00 | -581.225 eV | 1.43% | Download CIF |
| MACE-OFF | P21 (4) | 9.410 | 7.198 | 11.688 | 90.00 | 101.86 | 90.00 | -61573.994 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 9.611 | 7.487 | 11.867 | 90.00 | 99.70 | 90.00 | -578.581 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.587 | 6.802 | 12.264 | 90.00 | 99.90 | 90.00 | -581.256 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.404 | 7.184 | 11.691 | 90.00 | 101.85 | 90.00 | -61573.995 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 9.607 | 7.482 | 11.711 | 90.00 | 99.10 | 90.00 | -578.565 eV | 0.27% | 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.