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) | 6.994 | 10.426 | 12.879 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.322 | 10.249 | 12.996 | 90.00 | 90.00 | 90.00 | -631.265 eV | 1.22% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.991 | 10.428 | 12.890 | 90.00 | 90.00 | 90.00 | -84422.454 kJ/mol | 0.02% | Download CIF |
| UMA | P212121 (19) | 6.996 | 10.430 | 12.890 | 90.00 | 90.00 | 90.00 | -630.819 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.389 | 10.236 | 12.965 | 90.00 | 90.00 | 90.00 | -631.260 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.935 | 10.358 | 13.005 | 90.00 | 90.00 | 90.00 | -84422.460 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.204 | 10.469 | 12.934 | 90.00 | 90.00 | 90.00 | -630.697 eV | 0.64% | 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.