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) | 10.818 | 26.351 | 22.558 | 90.00 | 118.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.325 | 26.388 | 21.224 | 90.00 | 112.21 | 90.00 | -1159.766 eV | 3.90% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.733 | 26.358 | 22.410 | 90.00 | 118.08 | 90.00 | -116808.014 kJ/mol | 0.29% | Download CIF |
| UMA | P21/c (14) | 10.707 | 26.362 | 22.306 | 90.00 | 117.59 | 90.00 | -1154.754 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.158 | 25.552 | 17.344 | 90.00 | 112.45 | 90.00 | -1161.626 eV | 7.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.285 | 25.985 | 16.282 | 90.00 | 105.25 | 90.00 | -116809.519 kJ/mol | 8.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.591 | 26.291 | 22.318 | 90.00 | 118.30 | 90.00 | -1155.641 eV | 0.59% | 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.