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) | 9.046 | 11.826 | 23.923 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.509 | 11.818 | 24.103 | 90.00 | 90.00 | 90.00 | -1714.137 eV | 1.13% | Download CIF |
| MACE-OFF | P212121 (19) | 8.903 | 11.749 | 23.770 | 90.00 | 90.00 | 90.00 | -199123.145 kJ/mol | 0.48% | Download CIF |
| UMA Best | P212121 (19) | 9.049 | 11.830 | 23.934 | 90.00 | 90.00 | 90.00 | -1707.471 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.521 | 11.802 | 24.122 | 90.00 | 90.00 | 90.00 | -1714.109 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.912 | 11.672 | 23.893 | 90.00 | 90.00 | 90.00 | -199123.091 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.128 | 11.761 | 24.045 | 90.00 | 90.00 | 90.00 | -1707.316 eV | 0.33% | 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.