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) | 7.703 | 9.545 | 10.342 | 99.21 | 94.03 | 96.20 | - | - | Download CIF |
| MACE | P-1 (2) | 7.714 | 9.548 | 10.178 | 100.84 | 96.71 | 95.19 | -487.782 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 7.393 | 9.328 | 10.076 | 97.10 | 93.87 | 96.59 | -59893.696 kJ/mol | 1.73% | Download CIF |
| UMA Best | P-1 (2) | 7.710 | 9.553 | 10.347 | 99.16 | 94.06 | 96.27 | -485.663 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.853 | 9.675 | 9.790 | 98.55 | 94.27 | 97.20 | -487.795 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.649 | 9.144 | 10.074 | 96.55 | 94.82 | 95.78 | -59893.500 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.744 | 9.274 | 10.253 | 96.81 | 95.19 | 94.54 | -485.535 eV | 1.19% | 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.