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 | P21/c (14) | 10.335 | 7.099 | 18.864 | 90.00 | 109.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.236 | 7.087 | 18.291 | 90.00 | 110.07 | 90.00 | -897.320 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 10.193 | 6.901 | 18.733 | 90.00 | 108.55 | 90.00 | -91614.182 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 10.396 | 7.054 | 18.801 | 90.00 | 109.35 | 90.00 | -891.529 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.213 | 7.069 | 18.429 | 90.00 | 110.26 | 90.00 | -897.274 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.134 | 6.923 | 18.934 | 90.00 | 109.98 | 90.00 | -91614.133 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.287 | 7.073 | 19.155 | 90.00 | 110.12 | 90.00 | -891.392 eV | 0.46% | 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.