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) | 6.359 | 9.207 | 23.357 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.149 | 9.109 | 22.958 | 90.00 | 90.00 | 90.00 | -958.437 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 6.319 | 9.175 | 22.985 | 90.00 | 90.00 | 90.00 | -106282.704 kJ/mol | 0.43% | Download CIF |
| UMA Best | P212121 (19) | 6.361 | 9.209 | 23.358 | 90.00 | 90.00 | 90.00 | -952.984 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.091 | 9.095 | 23.132 | 90.00 | 90.00 | 90.00 | -958.448 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.385 | 9.210 | 22.607 | 90.00 | 90.00 | 90.00 | -106282.724 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.383 | 9.233 | 23.340 | 90.00 | 90.00 | 90.00 | -952.915 eV | 0.12% | 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.