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) | 5.602 | 7.717 | 27.479 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.407 | 7.840 | 26.561 | 90.00 | 90.00 | 90.00 | -789.295 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 5.417 | 7.503 | 27.098 | 90.00 | 90.00 | 90.00 | -97583.239 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 5.605 | 7.723 | 27.510 | 90.00 | 90.00 | 90.00 | -786.117 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.326 | 8.124 | 26.139 | 90.00 | 90.00 | 90.00 | -789.185 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.455 | 7.554 | 27.100 | 90.00 | 90.00 | 90.00 | -97583.080 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.660 | 7.927 | 27.226 | 90.00 | 90.00 | 90.00 | -785.804 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.