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) | 10.399 | 13.117 | 11.197 | 90.00 | 91.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.396 | 12.736 | 11.118 | 90.00 | 94.89 | 90.00 | -978.362 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 10.443 | 12.776 | 10.991 | 90.00 | 92.24 | 90.00 | -116497.541 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21 (4) | 10.491 | 13.034 | 11.160 | 90.00 | 92.01 | 90.00 | -974.478 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 10.361 | 12.498 | 11.056 | 90.00 | 94.89 | 90.00 | -977.408 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.080 | 12.485 | 11.063 | 90.00 | 94.23 | 90.00 | -116497.701 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21 (4) | 10.304 | 12.830 | 11.222 | 90.00 | 92.78 | 90.00 | -974.539 eV | 0.67% | 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.