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) | 8.492 | 11.899 | 22.350 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.476 | 11.617 | 21.885 | 90.00 | 90.00 | 90.00 | -1530.269 eV | 0.77% | Download CIF |
| MACE-OFF | P212121 (19) | 8.298 | 11.827 | 21.767 | 90.00 | 90.00 | 90.00 | -180092.133 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 8.502 | 11.806 | 22.295 | 90.00 | 90.00 | 90.00 | -1524.166 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.225 | 11.828 | 22.236 | 90.00 | 90.00 | 90.00 | -1530.394 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.183 | 11.881 | 21.928 | 90.00 | 90.00 | 90.00 | -180092.147 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.325 | 11.872 | 22.414 | 90.00 | 90.00 | 90.00 | -1524.160 eV | 0.41% | 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.