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 | C2/c (15) | 16.117 | 5.513 | 49.704 | 90.00 | 93.15 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.135 | 5.528 | 49.527 | 90.00 | 95.49 | 90.00 | -2858.533 eV | 1.34% | Download CIF |
| MACE-OFF | C2/c (15) | 15.288 | 5.263 | 49.273 | 90.00 | 93.80 | 90.00 | -284016.413 kJ/mol | 1.82% | Download CIF |
| UMA Best | C2/c (15) | 16.112 | 5.512 | 49.733 | 90.00 | 93.17 | 90.00 | -2852.219 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.326 | 5.653 | 47.460 | 90.00 | 96.37 | 90.00 | -2858.975 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.260 | 5.361 | 48.223 | 90.00 | 94.64 | 90.00 | -284016.327 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.809 | 5.585 | 47.775 | 90.00 | 94.76 | 90.00 | -2852.009 eV | 1.33% | 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.