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) | 10.455 | 12.881 | 16.470 | 105.62 | 98.45 | 90.93 | - | - | Download CIF |
| MACE | P-1 (2) | 10.306 | 12.452 | 16.397 | 74.56 | 81.20 | 89.78 | -1375.423 eV | 5.45% | Download CIF |
| MACE-OFF | P-1 (2) | 10.096 | 12.422 | 16.214 | 104.02 | 99.03 | 90.40 | -169635.509 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 10.392 | 12.796 | 16.336 | 105.28 | 98.65 | 90.85 | -1366.617 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.370 | 12.403 | 16.240 | 75.28 | 81.01 | 88.98 | -1375.437 eV | 5.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.399 | 12.285 | 15.836 | 78.05 | 80.59 | 89.84 | -169635.502 kJ/mol | 5.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.522 | 12.516 | 16.154 | 77.31 | 80.80 | 89.99 | -1366.585 eV | 5.24% | 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.