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) | 7.434 | 14.486 | 15.400 | 90.00 | 90.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.358 | 14.210 | 15.055 | 90.00 | 90.18 | 90.00 | -1073.042 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 7.261 | 13.897 | 14.841 | 90.00 | 91.46 | 90.00 | -114689.164 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 7.388 | 14.282 | 15.278 | 90.00 | 90.15 | 90.00 | -1066.675 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.175 | 13.814 | 15.263 | 90.00 | 92.82 | 90.00 | -1072.919 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.242 | 13.643 | 15.157 | 90.00 | 92.86 | 90.00 | -114688.891 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.376 | 13.940 | 15.392 | 90.00 | 92.07 | 90.00 | -1066.518 eV | 0.92% | 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.