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) | 8.920 | 10.433 | 11.670 | 65.10 | 82.39 | 69.51 | - | - | Download CIF |
| MACE | P-1 (2) | 8.855 | 10.472 | 11.538 | 63.63 | 80.52 | 68.88 | -622.307 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 8.840 | 10.227 | 11.224 | 63.57 | 80.93 | 69.43 | -63493.595 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 8.867 | 10.351 | 11.586 | 64.52 | 82.10 | 69.69 | -620.111 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.987 | 10.427 | 11.332 | 64.77 | 84.39 | 66.54 | -622.349 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.021 | 9.790 | 11.427 | 65.00 | 77.42 | 67.09 | -63493.557 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.013 | 10.182 | 11.615 | 64.33 | 78.58 | 67.88 | -620.082 eV | 1.23% | 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.