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) | 5.445 | 8.372 | 9.793 | 84.24 | 83.54 | 78.23 | - | - | Download CIF |
| MACE | P1 (1) | 5.294 | 8.086 | 9.740 | 81.94 | 84.35 | 78.07 | -292.418 eV | 1.43% | Download CIF |
| MACE-OFF | P1 (1) | 5.318 | 8.233 | 9.551 | 83.47 | 84.41 | 77.88 | -34856.280 kJ/mol | 1.26% | Download CIF |
| UMA Best | P1 (1) | 5.453 | 8.386 | 9.809 | 84.24 | 83.55 | 78.19 | -291.029 eV | 0.08% | Download CIF |
| GAFF+MACE | P1 (1) | 5.374 | 8.000 | 9.858 | 79.88 | 85.25 | 76.81 | -292.423 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.341 | 8.239 | 9.481 | 83.62 | 84.37 | 77.64 | -34856.281 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P1 (1) | 5.563 | 8.425 | 9.747 | 88.64 | 84.01 | 77.65 | -290.972 eV | 1.05% | 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.