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) | 7.599 | 10.810 | 19.302 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.696 | 10.272 | 19.610 | 90.00 | 90.00 | 90.00 | -1110.397 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 7.431 | 10.528 | 19.139 | 90.00 | 90.00 | 90.00 | -128774.409 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 7.604 | 10.813 | 19.308 | 90.00 | 90.00 | 90.00 | -1105.068 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.374 | 10.792 | 19.237 | 90.00 | 90.00 | 90.00 | -1110.595 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.434 | 10.487 | 19.101 | 90.00 | 90.00 | 90.00 | -128774.412 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.701 | 10.744 | 19.060 | 90.00 | 90.00 | 90.00 | -1104.984 eV | 0.53% | 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.