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 | P212121 (19) | 11.403 | 12.515 | 16.426 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.234 | 12.263 | 16.300 | 90.00 | 90.00 | 90.00 | -1574.537 eV | 0.71% | Download CIF |
| MACE-OFF | P212121 (19) | 11.248 | 12.384 | 16.147 | 90.00 | 90.00 | 90.00 | -174456.794 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 11.407 | 12.519 | 16.429 | 90.00 | 90.00 | 90.00 | -1567.490 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.244 | 12.316 | 16.129 | 90.00 | 90.00 | 90.00 | -1574.488 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.298 | 12.704 | 16.005 | 90.00 | 90.00 | 90.00 | -174456.530 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.468 | 12.741 | 16.171 | 90.00 | 90.00 | 90.00 | -1567.312 eV | 0.65% | 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.