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 (4) | 12.681 | 5.726 | 27.718 | 90.00 | 99.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.689 | 5.719 | 27.717 | 90.00 | 99.12 | 90.00 | -1361.682 eV | 0.04% | Download CIF |
| MACE-OFF | P21 (4) | 12.559 | 5.491 | 27.378 | 90.00 | 98.62 | 90.00 | -127753.266 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21 (4) | 12.688 | 5.727 | 27.732 | 90.00 | 99.17 | 90.00 | -1356.240 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 12.824 | 5.643 | 27.505 | 90.00 | 97.78 | 90.00 | -1361.643 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.711 | 5.556 | 27.131 | 90.00 | 98.15 | 90.00 | -127753.219 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21 (4) | 12.825 | 5.694 | 27.490 | 90.00 | 98.20 | 90.00 | -1356.196 eV | 0.51% | 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.