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) | 10.773 | 11.555 | 30.447 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.285 | 11.685 | 30.072 | 90.00 | 90.00 | 90.00 | -2517.031 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 10.600 | 11.367 | 29.848 | 90.00 | 90.00 | 90.00 | -270060.062 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 10.765 | 11.548 | 30.404 | 90.00 | 90.00 | 90.00 | -2505.397 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.245 | 11.706 | 30.147 | 90.00 | 90.00 | 90.00 | -2517.053 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.580 | 11.151 | 30.108 | 90.00 | 90.00 | 90.00 | -270060.085 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.781 | 11.326 | 30.395 | 90.00 | 90.00 | 90.00 | -2505.348 eV | 0.37% | 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.