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) | 5.921 | 9.660 | 32.182 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.843 | 9.717 | 31.283 | 90.00 | 90.00 | 90.00 | -1195.779 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 5.664 | 9.500 | 31.315 | 90.00 | 90.00 | 90.00 | -137226.855 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 5.922 | 9.662 | 32.196 | 90.00 | 90.00 | 90.00 | -1190.403 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.567 | 10.186 | 31.341 | 90.00 | 90.00 | 90.00 | -1195.847 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.510 | 9.654 | 31.695 | 90.00 | 90.00 | 90.00 | -137226.855 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.691 | 9.750 | 32.920 | 90.00 | 90.00 | 90.00 | -1190.311 eV | 1.18% | 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.