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) | 12.672 | 5.587 | 12.858 | 90.00 | 114.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.723 | 5.593 | 12.814 | 90.00 | 115.30 | 90.00 | -557.554 eV | 0.17% | Download CIF |
| MACE-OFF | P21 (4) | 12.539 | 5.470 | 12.833 | 90.00 | 115.16 | 90.00 | -62085.259 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21 (4) | 12.686 | 5.591 | 12.874 | 90.00 | 115.00 | 90.00 | -555.462 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 12.754 | 5.600 | 12.779 | 90.00 | 116.10 | 90.00 | -557.562 eV | 0.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.664 | 5.356 | 12.932 | 90.00 | 115.76 | 90.00 | -62085.249 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21 (4) | 12.895 | 5.444 | 13.020 | 90.00 | 115.62 | 90.00 | -555.452 eV | 0.99% | 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.