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) | 7.211 | 14.911 | 16.222 | 115.01 | 90.24 | 100.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.581 | 14.680 | 15.691 | 64.69 | 88.46 | 77.28 | -1062.321 eV | 8.62% | Download CIF |
| MACE-OFF | P-1 (2) | 7.153 | 14.653 | 15.673 | 113.98 | 90.52 | 99.96 | -112393.983 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 7.213 | 14.914 | 16.226 | 115.00 | 90.24 | 100.35 | -1059.268 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.978 | 14.404 | 15.542 | 65.31 | 87.67 | 75.80 | -1062.463 eV | 10.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.279 | 14.476 | 15.485 | 112.69 | 90.61 | 100.67 | -112394.005 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.436 | 14.638 | 15.879 | 112.89 | 90.88 | 100.91 | -1059.135 eV | 1.48% | 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.