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) | 7.550 | 12.085 | 22.557 | 76.92 | 83.05 | 74.68 | - | - | Download CIF |
| MACE | P-1 (2) | 7.532 | 11.353 | 21.963 | 77.03 | 82.31 | 75.45 | -1324.633 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.402 | 11.303 | 21.126 | 95.75 | 96.01 | 108.77 | -131742.406 kJ/mol | 8.56% | Download CIF |
| UMA | P-1 (2) | 7.516 | 11.908 | 22.408 | 77.03 | 83.11 | 74.97 | -1318.573 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.533 | 11.342 | 21.975 | 77.11 | 82.40 | 75.43 | -1324.635 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.429 | 11.733 | 22.300 | 76.97 | 82.90 | 74.68 | -133569.169 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.534 | 11.939 | 22.424 | 76.96 | 83.05 | 74.69 | -1318.490 eV | 0.34% | 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.