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/c (14) | 10.099 | 4.620 | 26.915 | 90.00 | 95.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.389 | 4.411 | 25.292 | 90.00 | 99.21 | 90.00 | -862.687 eV | 4.25% | Download CIF |
| MACE-OFF | P21/c (14) | 9.894 | 4.514 | 26.535 | 90.00 | 93.56 | 90.00 | -105886.062 kJ/mol | 1.12% | Download CIF |
| UMA | P21/c (14) | 10.127 | 4.575 | 26.768 | 90.00 | 94.71 | 90.00 | -859.572 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.938 | 4.588 | 25.359 | 90.00 | 98.42 | 90.00 | -862.915 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.506 | 4.652 | 26.632 | 90.00 | 93.70 | 90.00 | -105886.223 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.130 | 4.568 | 26.822 | 90.00 | 94.76 | 90.00 | -859.553 eV | 0.34% | 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.