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 | P21/c (14) | 7.330 | 10.503 | 21.153 | 90.00 | 93.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.054 | 10.399 | 20.525 | 90.00 | 105.74 | 90.00 | -1020.168 eV | 2.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.060 | 10.412 | 20.479 | 90.00 | 99.00 | 90.00 | -118627.076 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 7.368 | 10.466 | 21.048 | 90.00 | 97.39 | 90.00 | -1015.933 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.100 | 10.568 | 20.856 | 90.00 | 101.42 | 90.00 | -1019.002 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.115 | 10.622 | 20.687 | 90.00 | 97.67 | 90.00 | -118626.575 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.291 | 10.616 | 21.064 | 90.00 | 98.07 | 90.00 | -1015.632 eV | 0.74% | 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.