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) | 6.220 | 10.014 | 62.880 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.996 | 9.471 | 62.952 | 90.00 | 90.00 | 90.00 | -2619.399 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 5.965 | 9.792 | 62.512 | 90.00 | 90.00 | 90.00 | -273909.440 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 6.108 | 9.944 | 62.842 | 90.00 | 90.00 | 90.00 | -2611.557 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.935 | 9.609 | 62.728 | 90.00 | 90.00 | 90.00 | -2618.787 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.848 | 9.846 | 62.090 | 90.00 | 90.00 | 90.00 | -273909.453 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.028 | 10.037 | 62.555 | 90.00 | 90.00 | 90.00 | -2611.415 eV | 0.64% | 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.