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 | C2/c (15) | 14.199 | 4.844 | 14.258 | 90.00 | 105.98 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.239 | 4.881 | 14.423 | 90.00 | 105.52 | 90.00 | -659.164 eV | 0.41% | Download CIF |
| MACE-OFF | C2/c (15) | 13.757 | 4.845 | 13.834 | 90.00 | 108.32 | 90.00 | -109393.227 kJ/mol | 1.23% | Download CIF |
| UMA Best | C2/c (15) | 14.145 | 4.836 | 14.219 | 90.00 | 105.67 | 90.00 | -657.104 eV | 0.16% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.044 | 4.941 | 14.410 | 90.00 | 105.04 | 90.00 | -659.167 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.707 | 4.881 | 13.832 | 90.00 | 108.91 | 90.00 | -109393.236 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.989 | 4.880 | 14.191 | 90.00 | 105.96 | 90.00 | -657.044 eV | 0.45% | 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.