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) | 3.804 | 12.987 | 14.401 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.821 | 12.584 | 14.363 | 90.00 | 90.00 | 90.00 | -489.593 eV | 0.63% | Download CIF |
| MACE-OFF | P212121 (19) | 3.706 | 12.907 | 14.341 | 90.00 | 90.00 | 90.00 | -57886.599 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 3.810 | 12.969 | 14.391 | 90.00 | 90.00 | 90.00 | -486.169 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.105 | 12.323 | 13.617 | 90.00 | 90.00 | 90.00 | -489.490 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.946 | 12.017 | 14.326 | 90.00 | 90.00 | 90.00 | -57886.546 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.460 | 11.840 | 13.856 | 90.00 | 90.00 | 90.00 | -485.843 eV | 4.98% | 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.