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) | 6.902 | 11.335 | 20.695 | 75.90 | 89.40 | 72.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.807 | 10.980 | 20.391 | 104.09 | 92.36 | 107.67 | -964.463 eV | 7.14% | Download CIF |
| MACE-OFF | P-1 (2) | 6.801 | 11.112 | 20.241 | 77.25 | 89.24 | 72.53 | -105972.413 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 6.885 | 11.241 | 20.590 | 76.39 | 88.67 | 72.38 | -960.163 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.813 | 10.629 | 20.448 | 76.33 | 82.17 | 72.76 | -964.529 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.640 | 10.708 | 20.462 | 103.16 | 90.85 | 106.40 | -105972.494 kJ/mol | 7.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.693 | 10.863 | 21.090 | 104.14 | 90.67 | 106.32 | -960.186 eV | 7.38% | 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.