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) | 7.519 | 8.372 | 12.226 | 81.04 | 81.92 | 64.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.485 | 8.405 | 11.620 | 81.78 | 83.49 | 64.52 | -445.620 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 7.644 | 7.962 | 11.741 | 83.57 | 81.10 | 64.32 | -63800.776 kJ/mol | 2.09% | Download CIF |
| UMA Best | P-1 (2) | 7.553 | 8.352 | 12.196 | 81.02 | 81.93 | 64.36 | -442.628 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.373 | 8.742 | 11.346 | 81.35 | 83.77 | 65.16 | -445.628 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.756 | 8.179 | 11.700 | 80.93 | 77.35 | 62.17 | -63800.790 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.820 | 8.476 | 11.783 | 89.70 | 78.62 | 63.67 | -442.600 eV | 2.62% | 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.