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) | 7.045 | 12.856 | 27.748 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.896 | 12.499 | 26.766 | 90.00 | 90.00 | 90.00 | -1671.421 eV | 1.41% | Download CIF |
| MACE-OFF | P212121 (19) | 6.940 | 12.298 | 27.373 | 90.00 | 90.00 | 90.00 | -203452.636 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 7.024 | 12.763 | 27.846 | 90.00 | 90.00 | 90.00 | -1665.075 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.924 | 12.406 | 26.900 | 90.00 | 90.00 | 90.00 | -1671.382 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.945 | 12.294 | 27.204 | 90.00 | 90.00 | 90.00 | -203452.560 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.039 | 12.669 | 27.481 | 90.00 | 90.00 | 90.00 | -1664.954 eV | 0.42% | 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.