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) | 7.431 | 8.443 | 21.576 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.379 | 8.375 | 21.369 | 90.00 | 90.00 | 90.00 | -954.634 eV | 0.41% | Download CIF |
| MACE-OFF | P212121 (19) | 7.084 | 8.297 | 21.177 | 90.00 | 90.00 | 90.00 | -99940.562 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 7.401 | 8.400 | 21.460 | 90.00 | 90.00 | 90.00 | -949.355 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.290 | 8.396 | 20.980 | 90.00 | 90.00 | 90.00 | -954.573 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.103 | 8.445 | 20.824 | 90.00 | 90.00 | 90.00 | -99940.486 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.292 | 8.511 | 21.188 | 90.00 | 90.00 | 90.00 | -949.307 eV | 0.75% | 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.