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 | P1 (1) | 6.324 | 8.731 | 16.012 | 92.45 | 91.31 | 107.09 | - | - | Download CIF |
| MACE | P1 (1) | 6.309 | 8.589 | 15.947 | 93.56 | 91.45 | 106.61 | -598.589 eV | 0.53% | Download CIF |
| MACE-OFF | P1 (1) | 6.241 | 8.684 | 15.347 | 91.63 | 92.44 | 107.56 | -51957.712 kJ/mol | 1.22% | Download CIF |
| UMA Best | P1 (1) | 6.328 | 8.740 | 16.019 | 92.40 | 91.33 | 107.12 | -596.364 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 6.372 | 8.601 | 16.159 | 92.18 | 93.13 | 108.08 | -598.437 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.314 | 8.578 | 15.661 | 90.60 | 93.25 | 108.66 | -51957.655 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P1 (1) | 6.414 | 8.646 | 16.076 | 91.48 | 92.62 | 108.36 | -596.335 eV | 0.80% | 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.