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) | 6.891 | 11.897 | 14.709 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.891 | 11.897 | 14.709 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 6.725 | 12.115 | 15.027 | 90.00 | 90.00 | 90.00 | -146010.450 kJ/mol | 1.07% | Download CIF |
| UMA | P212121 (19) | 7.063 | 12.186 | 14.944 | 90.00 | 90.00 | 90.00 | -699.393 eV | 1.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.891 | 11.897 | 14.709 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.016 | 11.567 | 14.948 | 90.00 | 90.00 | 90.00 | -146010.350 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.233 | 11.856 | 15.139 | 90.00 | 90.00 | 90.00 | -699.310 eV | 1.37% | 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.