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) | 7.498 | 8.042 | 12.428 | 73.67 | 84.32 | 66.55 | - | - | Download CIF |
| MACE | P-1 (2) | 7.351 | 7.931 | 11.616 | 75.11 | 83.73 | 65.57 | -437.441 eV | 1.93% | Download CIF |
| MACE-OFF | P-1 (2) | 7.435 | 7.829 | 11.935 | 74.31 | 83.14 | 65.18 | -57916.397 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 7.480 | 8.013 | 12.394 | 73.72 | 84.33 | 66.71 | -436.902 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.350 | 7.974 | 11.570 | 77.19 | 83.35 | 63.32 | -437.468 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.448 | 7.667 | 12.093 | 73.38 | 81.37 | 67.32 | -57916.354 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.486 | 7.801 | 12.379 | 73.37 | 82.12 | 68.40 | -436.878 eV | 0.99% | 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.