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) | 7.003 | 11.686 | 20.659 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.866 | 11.564 | 20.412 | 90.00 | 90.00 | 90.00 | -1171.389 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 6.793 | 11.419 | 20.544 | 90.00 | 90.00 | 90.00 | -110618.501 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 7.004 | 11.687 | 20.663 | 90.00 | 90.00 | 90.00 | -1165.742 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.902 | 11.382 | 20.483 | 90.00 | 90.00 | 90.00 | -1171.041 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.666 | 11.394 | 20.538 | 90.00 | 90.00 | 90.00 | -110618.551 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.000 | 11.506 | 20.673 | 90.00 | 90.00 | 90.00 | -1165.699 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.