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) | 6.159 | 11.260 | 12.346 | 82.78 | 80.07 | 85.32 | - | - | Download CIF |
| MACE | P-1 (2) | 5.968 | 10.774 | 12.146 | 82.86 | 79.77 | 85.79 | -520.144 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 5.994 | 10.675 | 12.030 | 80.99 | 77.37 | 86.08 | -52103.195 kJ/mol | 2.23% | Download CIF |
| UMA Best | P-1 (2) | 6.155 | 11.206 | 12.359 | 82.73 | 79.74 | 85.34 | -518.020 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.899 | 11.636 | 12.745 | 67.98 | 80.78 | 76.83 | -519.733 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.660 | 11.733 | 12.895 | 64.60 | 88.31 | 76.48 | -52102.950 kJ/mol | 6.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.915 | 11.920 | 13.216 | 63.97 | 81.54 | 77.06 | -517.739 eV | 5.45% | 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.