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) | 5.450 | 10.266 | 17.325 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.177 | 10.204 | 17.886 | 90.00 | 90.00 | 90.00 | -662.249 eV | 1.48% | Download CIF |
| MACE-OFF | P212121 (19) | 5.356 | 10.009 | 16.923 | 90.00 | 90.00 | 90.00 | -88610.361 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 5.460 | 10.295 | 17.351 | 90.00 | 90.00 | 90.00 | -661.272 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.243 | 10.190 | 17.954 | 90.00 | 90.00 | 90.00 | -662.204 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.345 | 9.988 | 17.030 | 90.00 | 90.00 | 90.00 | -88610.338 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.396 | 10.329 | 17.655 | 90.00 | 90.00 | 90.00 | -661.152 eV | 0.59% | 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.