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) | 9.730 | 10.761 | 21.944 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.198 | 10.388 | 22.083 | 90.00 | 90.00 | 90.00 | -1442.227 eV | 1.60% | Download CIF |
| MACE-OFF | P212121 (19) | 9.579 | 10.585 | 21.490 | 90.00 | 90.00 | 90.00 | -149803.273 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 9.734 | 10.764 | 21.948 | 90.00 | 90.00 | 90.00 | -1438.703 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.335 | 10.077 | 22.319 | 90.00 | 90.00 | 90.00 | -1441.989 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.534 | 9.853 | 22.524 | 90.00 | 90.00 | 90.00 | -149803.201 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.680 | 10.065 | 22.615 | 90.00 | 90.00 | 90.00 | -1438.583 eV | 1.67% | 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.