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) | 6.958 | 12.532 | 12.885 | 90.00 | 97.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.745 | 12.374 | 12.399 | 90.00 | 95.16 | 90.00 | -773.701 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 6.733 | 11.994 | 12.507 | 90.00 | 95.80 | 90.00 | -73270.922 kJ/mol | 1.92% | Download CIF |
| UMA Best | P21/c (14) | 6.915 | 12.386 | 12.755 | 90.00 | 97.51 | 90.00 | -771.242 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.706 | 12.209 | 12.614 | 90.00 | 95.10 | 90.00 | -773.658 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.701 | 11.816 | 12.762 | 90.00 | 96.17 | 90.00 | -73270.905 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.872 | 12.261 | 12.830 | 90.00 | 97.31 | 90.00 | -771.192 eV | 0.67% | 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.