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) | 7.566 | 7.981 | 12.927 | 83.62 | 74.43 | 69.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.506 | 7.581 | 12.770 | 82.73 | 75.14 | 71.96 | -485.384 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.548 | 7.990 | 12.895 | 83.63 | 74.46 | 69.38 | -60033.496 kJ/mol | 0.11% | Download CIF |
| UMA Best | P-1 (2) | 7.574 | 7.989 | 12.936 | 83.65 | 74.41 | 69.42 | -483.683 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.320 | 7.777 | 12.825 | 82.32 | 75.72 | 73.98 | -485.400 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.443 | 8.100 | 12.794 | 84.22 | 73.92 | 70.10 | -60033.490 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.582 | 8.005 | 12.994 | 84.98 | 73.73 | 70.10 | -483.657 eV | 0.43% | 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.