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 | C2 (5) | 32.711 | 5.640 | 9.964 | 90.00 | 107.30 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 31.974 | 5.455 | 9.789 | 90.00 | 106.74 | 90.00 | -1163.573 eV | 1.27% | Download CIF |
| MACE-OFF | C2 (5) | 32.387 | 5.345 | 9.757 | 90.00 | 107.38 | 90.00 | -128892.715 kJ/mol | 1.39% | Download CIF |
| UMA Best | C2 (5) | 32.625 | 5.628 | 9.947 | 90.00 | 107.30 | 90.00 | -1159.763 eV | 0.11% | Download CIF |
| GAFF+MACE | C2 (5) | 32.223 | 5.394 | 9.753 | 90.00 | 106.16 | 90.00 | -1163.569 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 32.234 | 5.359 | 9.726 | 90.00 | 106.49 | 90.00 | -128892.650 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | C2 (5) | 32.700 | 5.528 | 9.887 | 90.00 | 106.80 | 90.00 | -1159.643 eV | 0.51% | 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.