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) | 9.473 | 14.856 | 24.273 | 90.00 | 110.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.437 | 14.641 | 23.643 | 90.00 | 109.41 | 90.00 | -2106.159 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 9.215 | 14.577 | 23.952 | 90.00 | 110.94 | 90.00 | -230550.079 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 9.342 | 14.837 | 24.157 | 90.00 | 110.46 | 90.00 | -2097.739 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.684 | 14.374 | 22.652 | 90.00 | 108.40 | 90.00 | -2106.580 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.265 | 14.535 | 23.636 | 90.00 | 110.65 | 90.00 | -230550.032 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.760 | 14.690 | 23.491 | 90.00 | 111.86 | 90.00 | -2097.429 eV | 1.34% | 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.