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) | 9.226 | 9.609 | 12.006 | 84.06 | 72.76 | 69.01 | - | - | Download CIF |
| MACE | P-1 (2) | 9.009 | 9.286 | 11.985 | 84.87 | 73.20 | 69.41 | -619.754 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 8.929 | 9.228 | 11.755 | 83.51 | 72.59 | 69.10 | -64565.045 kJ/mol | 1.62% | Download CIF |
| UMA Best | P-1 (2) | 9.108 | 9.519 | 11.924 | 83.98 | 73.02 | 69.03 | -616.629 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.034 | 9.149 | 12.079 | 71.58 | 83.57 | 69.87 | -619.750 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.103 | 9.211 | 11.608 | 81.10 | 68.47 | 69.14 | -64565.034 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.563 | 9.639 | 11.556 | 84.12 | 66.31 | 68.48 | -616.453 eV | 1.94% | 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.