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) | 7.238 | 10.269 | 14.333 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.139 | 10.040 | 13.902 | 90.00 | 90.00 | 90.00 | -725.734 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 6.226 | 7.320 | 22.434 | 90.00 | 90.00 | 90.00 | -80175.700 kJ/mol | 16.54% | Download CIF |
| UMA Best | P212121 (19) | 7.236 | 10.249 | 14.328 | 90.00 | 90.00 | 90.00 | -721.048 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.092 | 10.074 | 13.884 | 90.00 | 90.00 | 90.00 | -725.695 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.091 | 10.051 | 13.976 | 90.00 | 90.00 | 90.00 | -81222.347 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.202 | 10.169 | 14.208 | 90.00 | 90.00 | 90.00 | -721.001 eV | 0.39% | 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.