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) | 5.309 | 10.094 | 22.183 | 82.05 | 87.84 | 75.23 | - | - | Download CIF |
| MACE | P-1 (2) | 4.857 | 9.756 | 23.154 | 82.32 | 89.36 | 80.63 | -737.330 eV | 3.37% | Download CIF |
| MACE-OFF | P-1 (2) | 5.274 | 9.621 | 22.494 | 80.01 | 87.87 | 74.25 | -106843.689 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 5.260 | 10.080 | 22.522 | 81.86 | 87.72 | 76.19 | -737.336 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.830 | 9.861 | 23.244 | 98.40 | 90.12 | 98.88 | -737.262 eV | 6.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.223 | 9.663 | 22.333 | 79.80 | 87.19 | 74.53 | -106843.588 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.078 | 10.299 | 22.427 | 80.44 | 88.40 | 77.31 | -737.211 eV | 1.64% | 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.