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) | 7.258 | 8.396 | 13.205 | 90.00 | 118.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.382 | 8.199 | 12.606 | 90.00 | 117.48 | 90.00 | -462.561 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 7.176 | 8.329 | 13.146 | 90.00 | 118.22 | 90.00 | -68112.679 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 7.275 | 8.414 | 13.249 | 90.00 | 118.20 | 90.00 | -460.525 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.525 | 8.182 | 12.588 | 90.00 | 118.19 | 90.00 | -462.571 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.859 | 8.314 | 12.712 | 90.00 | 113.35 | 90.00 | -68112.664 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.348 | 8.375 | 13.075 | 90.00 | 121.94 | 90.00 | -460.555 eV | 0.78% | 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.