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) | 10.102 | 10.136 | 46.985 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.875 | 10.021 | 46.796 | 90.00 | 90.00 | 90.00 | -3276.974 eV | 0.63% | Download CIF |
| MACE-OFF | P212121 (19) | 9.959 | 9.965 | 46.706 | 90.00 | 90.00 | 90.00 | -321485.106 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 10.103 | 10.137 | 46.990 | 90.00 | 90.00 | 90.00 | -3268.952 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.730 | 9.745 | 48.152 | 90.00 | 90.00 | 90.00 | -3276.616 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.613 | 9.731 | 47.696 | 90.00 | 90.00 | 90.00 | -321485.669 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.062 | 10.114 | 46.963 | 90.00 | 90.00 | 90.00 | -3268.690 eV | 0.11% | 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.