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) | 9.642 | 10.651 | 20.198 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.398 | 10.708 | 19.849 | 90.00 | 90.00 | 90.00 | -1416.928 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 9.441 | 10.430 | 19.892 | 90.00 | 90.00 | 90.00 | -133787.806 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 9.632 | 10.642 | 20.178 | 90.00 | 90.00 | 90.00 | -1410.347 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.455 | 10.649 | 19.955 | 90.00 | 90.00 | 90.00 | -1416.729 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.513 | 10.522 | 19.955 | 90.00 | 90.00 | 90.00 | -133787.640 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.569 | 10.650 | 20.027 | 90.00 | 90.00 | 90.00 | -1410.209 eV | 0.27% | 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.