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) | 7.534 | 8.429 | 29.105 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.352 | 8.429 | 27.143 | 90.00 | 90.00 | 90.00 | -1210.588 eV | 1.53% | Download CIF |
| MACE-OFF | P212121 (19) | 7.421 | 8.237 | 27.695 | 90.00 | 90.00 | 90.00 | -141256.852 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 7.420 | 8.456 | 28.822 | 90.00 | 90.00 | 90.00 | -1206.015 eV | 0.47% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.355 | 8.571 | 26.720 | 90.00 | 90.00 | 90.00 | -1210.575 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.429 | 8.327 | 27.267 | 90.00 | 90.00 | 90.00 | -141256.830 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.430 | 8.632 | 28.035 | 90.00 | 90.00 | 90.00 | -1206.033 eV | 1.24% | 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.