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 | P-1 (2) | 7.684 | 11.917 | 13.929 | 82.69 | 75.10 | 80.98 | - | - | Download CIF |
| MACE | P-1 (2) | 7.324 | 11.534 | 13.639 | 84.71 | 77.02 | 82.29 | -769.825 eV | 2.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.461 | 11.541 | 13.551 | 82.87 | 75.41 | 81.97 | -81329.445 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 7.603 | 11.802 | 13.790 | 82.98 | 75.29 | 81.59 | -765.172 eV | 0.60% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.230 | 11.535 | 13.717 | 83.55 | 78.10 | 81.75 | -769.822 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.357 | 11.525 | 13.646 | 80.95 | 76.85 | 80.74 | -81329.465 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.479 | 11.772 | 13.810 | 81.40 | 76.95 | 79.97 | -765.145 eV | 1.17% | 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.