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) | 3.508 | 7.095 | 19.026 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.499 | 7.663 | 17.514 | 90.00 | 90.00 | 90.00 | -320.040 eV | 2.70% | Download CIF |
| MACE-OFF | P212121 (19) | 3.312 | 6.800 | 18.803 | 90.00 | 90.00 | 90.00 | -51977.890 kJ/mol | 1.82% | Download CIF |
| UMA Best | P212121 (19) | 3.524 | 7.117 | 19.067 | 90.00 | 90.00 | 90.00 | -316.025 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.337 | 7.556 | 18.687 | 90.00 | 90.00 | 90.00 | -319.468 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.386 | 6.818 | 18.800 | 90.00 | 90.00 | 90.00 | -51977.826 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.627 | 6.987 | 19.249 | 90.00 | 90.00 | 90.00 | -315.930 eV | 1.01% | 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.