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) | 18.090 | 19.292 | 5.275 | 90.00 | 95.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.868 | 20.152 | 5.097 | 90.00 | 93.28 | 90.00 | -1149.588 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 17.925 | 19.959 | 5.116 | 90.00 | 94.05 | 90.00 | -116835.708 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 18.104 | 19.939 | 5.238 | 90.00 | 94.22 | 90.00 | -1145.865 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.289 | 19.414 | 5.099 | 90.00 | 96.25 | 90.00 | -1150.488 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.000 | 19.318 | 5.154 | 90.00 | 96.84 | 90.00 | -116836.524 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.253 | 19.730 | 5.332 | 90.00 | 97.12 | 90.00 | -1146.239 eV | 1.47% | 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.