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) | 8.756 | 12.399 | 12.786 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.025 | 11.480 | 12.342 | 90.00 | 90.00 | 90.00 | -907.272 eV | 2.33% | Download CIF |
| MACE-OFF | P212121 (19) | 8.533 | 12.422 | 12.474 | 90.00 | 90.00 | 90.00 | -108786.933 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 8.752 | 12.327 | 12.724 | 90.00 | 90.00 | 90.00 | -904.557 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.310 | 12.370 | 13.004 | 90.00 | 90.00 | 90.00 | -906.461 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.168 | 12.659 | 12.717 | 90.00 | 90.00 | 90.00 | -108786.889 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.486 | 12.532 | 12.903 | 90.00 | 90.00 | 90.00 | -904.495 eV | 0.84% | 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.