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) | 6.745 | 24.915 | 10.300 | 90.00 | 121.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.542 | 25.110 | 10.163 | 90.00 | 121.35 | 90.00 | -1006.084 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 6.700 | 24.489 | 9.995 | 90.00 | 121.58 | 90.00 | -123931.528 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 6.746 | 24.920 | 10.300 | 90.00 | 121.28 | 90.00 | -1000.986 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.692 | 24.630 | 10.399 | 90.00 | 123.29 | 90.00 | -1006.029 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.776 | 23.860 | 10.242 | 90.00 | 122.46 | 90.00 | -123931.399 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.952 | 23.709 | 10.649 | 90.00 | 123.40 | 90.00 | -1000.906 eV | 2.08% | 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.