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) | 5.837 | 15.601 | 18.697 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.790 | 15.461 | 18.523 | 90.00 | 90.00 | 90.00 | -1081.295 eV | 0.44% | Download CIF |
| MACE-OFF | P212121 (19) | 5.802 | 15.517 | 18.464 | 90.00 | 90.00 | 90.00 | -130970.908 kJ/mol | 0.40% | Download CIF |
| UMA Best | P212121 (19) | 5.840 | 15.608 | 18.706 | 90.00 | 90.00 | 90.00 | -1078.564 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.811 | 15.278 | 18.240 | 90.00 | 90.00 | 90.00 | -1081.217 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.722 | 15.399 | 18.149 | 90.00 | 90.00 | 90.00 | -130971.052 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.835 | 15.417 | 18.653 | 90.00 | 90.00 | 90.00 | -1078.369 eV | 0.24% | 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.