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) | 6.432 | 7.527 | 15.866 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.313 | 7.076 | 16.003 | 90.00 | 90.00 | 90.00 | -532.852 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 6.400 | 7.333 | 15.677 | 90.00 | 90.00 | 90.00 | -80603.187 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 6.481 | 7.572 | 15.979 | 90.00 | 90.00 | 90.00 | -530.802 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.258 | 7.157 | 16.194 | 90.00 | 90.00 | 90.00 | -532.771 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.343 | 7.272 | 15.889 | 90.00 | 90.00 | 90.00 | -80603.164 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.387 | 7.458 | 16.401 | 90.00 | 90.00 | 90.00 | -530.705 eV | 0.83% | 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.