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) | 8.392 | 12.366 | 9.432 | 90.00 | 104.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.352 | 12.372 | 9.303 | 90.00 | 104.97 | 90.00 | -648.233 eV | 0.33% | Download CIF |
| MACE-OFF | P21 (4) | 8.179 | 11.966 | 9.319 | 90.00 | 104.77 | 90.00 | -71686.566 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21 (4) | 8.381 | 12.361 | 9.420 | 90.00 | 104.79 | 90.00 | -645.897 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 8.390 | 12.358 | 9.169 | 90.00 | 104.78 | 90.00 | -648.226 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.219 | 11.832 | 9.336 | 90.00 | 104.87 | 90.00 | -71686.563 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21 (4) | 8.398 | 12.198 | 9.395 | 90.00 | 105.36 | 90.00 | -645.841 eV | 0.35% | 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.