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) | 12.365 | 10.609 | 26.412 | 90.00 | 98.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.180 | 10.636 | 26.097 | 90.00 | 98.11 | 90.00 | -1926.633 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 12.181 | 10.440 | 26.138 | 90.00 | 98.07 | 90.00 | -207932.898 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 12.370 | 10.613 | 26.418 | 90.00 | 98.61 | 90.00 | -1919.459 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.333 | 10.750 | 25.564 | 90.00 | 96.07 | 90.00 | -1926.319 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.374 | 10.631 | 25.456 | 90.00 | 95.91 | 90.00 | -207932.844 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.355 | 10.566 | 26.467 | 90.00 | 98.61 | 90.00 | -1919.408 eV | 0.12% | 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.