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) | 7.469 | 6.566 | 27.919 | 90.00 | 94.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.451 | 6.463 | 27.677 | 90.00 | 94.45 | 90.00 | -919.799 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 7.137 | 6.464 | 27.397 | 90.00 | 94.12 | 90.00 | -101534.677 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 7.332 | 6.532 | 27.915 | 90.00 | 94.43 | 90.00 | -916.961 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.491 | 6.426 | 27.657 | 90.00 | 93.57 | 90.00 | -919.765 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.058 | 6.548 | 27.496 | 90.00 | 93.82 | 90.00 | -101534.637 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.252 | 6.662 | 27.688 | 90.00 | 93.44 | 90.00 | -916.921 eV | 0.96% | 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.