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) | 6.533 | 10.820 | 28.663 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.497 | 10.273 | 28.412 | 90.00 | 90.00 | 90.00 | -1400.670 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 6.348 | 10.489 | 27.987 | 90.00 | 90.00 | 90.00 | -132080.974 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 6.515 | 10.760 | 28.704 | 90.00 | 90.00 | 90.00 | -1394.501 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.652 | 10.441 | 28.092 | 90.00 | 90.00 | 90.00 | -1400.740 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.399 | 10.363 | 28.236 | 90.00 | 90.00 | 90.00 | -132080.779 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.627 | 10.675 | 28.431 | 90.00 | 90.00 | 90.00 | -1394.173 eV | 0.60% | 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.