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) | 9.058 | 10.350 | 14.987 | 74.36 | 78.95 | 86.16 | - | - | Download CIF |
| MACE | P-1 (2) | 9.001 | 10.313 | 14.835 | 74.15 | 78.81 | 85.67 | -877.553 eV | 0.41% | Download CIF |
| MACE-OFF | P-1 (2) | 8.886 | 10.231 | 14.778 | 74.09 | 77.59 | 85.81 | -97816.742 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 9.011 | 10.316 | 14.900 | 74.04 | 78.64 | 86.07 | -873.683 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.028 | 10.188 | 14.979 | 74.08 | 78.68 | 85.07 | -877.545 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.867 | 10.031 | 14.836 | 74.07 | 77.15 | 86.14 | -97816.769 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.059 | 10.111 | 15.072 | 73.92 | 78.62 | 85.79 | -873.660 eV | 0.59% | 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.