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) | 6.965 | 11.584 | 26.372 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.243 | 10.948 | 24.892 | 90.00 | 90.00 | 90.00 | -1406.040 eV | 2.52% | Download CIF |
| MACE-OFF | P212121 (19) | 6.712 | 11.438 | 26.014 | 90.00 | 90.00 | 90.00 | -158152.308 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 6.967 | 11.586 | 26.376 | 90.00 | 90.00 | 90.00 | -1400.832 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.697 | 11.220 | 25.719 | 90.00 | 90.00 | 90.00 | -1406.057 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.663 | 11.479 | 26.012 | 90.00 | 90.00 | 90.00 | -158152.283 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.938 | 11.729 | 25.992 | 90.00 | 90.00 | 90.00 | -1400.558 eV | 0.51% | 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.