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) | 11.358 | 6.228 | 18.446 | 90.00 | 119.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.093 | 6.346 | 18.496 | 90.00 | 122.55 | 90.00 | -719.012 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 11.491 | 6.069 | 18.476 | 90.00 | 122.46 | 90.00 | -102805.449 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 11.319 | 6.200 | 18.344 | 90.00 | 119.66 | 90.00 | -715.059 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.289 | 5.964 | 18.448 | 90.00 | 119.48 | 90.00 | -717.998 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.931 | 5.977 | 18.318 | 90.00 | 120.98 | 90.00 | -102805.267 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.632 | 6.060 | 18.008 | 90.00 | 118.29 | 90.00 | -714.874 eV | 1.37% | 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.