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) | 6.340 | 8.649 | 21.069 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.029 | 8.751 | 20.165 | 90.00 | 90.00 | 90.00 | -765.226 eV | 1.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.307 | 8.497 | 21.171 | 90.00 | 90.00 | 90.00 | -89391.049 kJ/mol | 0.46% | Download CIF |
| UMA Best | P212121 (19) | 6.344 | 8.651 | 21.089 | 90.00 | 90.00 | 90.00 | -760.943 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.923 | 8.879 | 20.440 | 90.00 | 90.00 | 90.00 | -765.171 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.210 | 8.402 | 21.381 | 90.00 | 90.00 | 90.00 | -89391.004 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.366 | 8.595 | 21.589 | 90.00 | 90.00 | 90.00 | -760.811 eV | 0.58% | 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.