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) | 7.713 | 7.747 | 14.847 | 83.70 | 79.21 | 61.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.486 | 7.566 | 14.851 | 84.41 | 78.22 | 61.69 | -526.851 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 7.628 | 7.640 | 14.564 | 78.76 | 83.43 | 61.59 | -60227.084 kJ/mol | 1.58% | Download CIF |
| UMA Best | P-1 (2) | 7.720 | 7.751 | 14.865 | 83.66 | 79.17 | 61.58 | -525.498 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.525 | 7.597 | 14.858 | 80.70 | 87.20 | 62.25 | -526.609 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.487 | 7.660 | 14.535 | 80.25 | 83.41 | 62.32 | -60226.999 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.624 | 7.706 | 14.900 | 81.36 | 84.96 | 62.33 | -525.417 eV | 1.16% | 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.