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 | P212121 (19) | 9.667 | 10.020 | 16.663 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.341 | 9.607 | 16.429 | 90.00 | 90.00 | 90.00 | -1078.329 eV | 1.48% | Download CIF |
| MACE-OFF | P212121 (19) | 9.329 | 9.955 | 16.391 | 90.00 | 90.00 | 90.00 | -126774.559 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 9.579 | 9.985 | 16.650 | 90.00 | 90.00 | 90.00 | -1071.847 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.361 | 9.634 | 16.204 | 90.00 | 90.00 | 90.00 | -1078.335 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.399 | 10.095 | 16.009 | 90.00 | 90.00 | 90.00 | -126774.524 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.499 | 10.195 | 16.195 | 90.00 | 90.00 | 90.00 | -1071.699 eV | 1.05% | 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.