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) | 7.555 | 7.763 | 9.073 | 110.74 | 99.57 | 100.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.706 | 7.737 | 8.938 | 99.38 | 110.28 | 102.48 | -304.562 eV | 2.88% | Download CIF |
| MACE-OFF | P-1 (2) | 7.560 | 7.803 | 9.090 | 110.99 | 99.57 | 100.17 | -43291.714 kJ/mol | 0.16% | Download CIF |
| UMA Best | P-1 (2) | 7.563 | 7.777 | 9.096 | 110.77 | 99.54 | 100.21 | -303.382 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.677 | 8.001 | 8.806 | 96.09 | 112.58 | 102.91 | -304.571 eV | 4.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.301 | 8.121 | 8.754 | 75.80 | 67.83 | 84.41 | -43291.759 kJ/mol | 9.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.441 | 8.117 | 9.091 | 100.19 | 114.03 | 96.65 | -303.374 eV | 3.70% | 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.