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) | 16.658 | 8.892 | 10.565 | 90.00 | 90.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.328 | 8.670 | 9.968 | 90.00 | 90.34 | 90.00 | -972.498 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 16.607 | 8.581 | 10.448 | 90.00 | 91.65 | 90.00 | -119406.002 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 16.713 | 8.899 | 10.572 | 90.00 | 90.61 | 90.00 | -970.677 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.298 | 8.970 | 10.179 | 90.00 | 97.60 | 90.00 | -972.122 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.877 | 8.965 | 10.260 | 90.00 | 97.93 | 90.00 | -119405.763 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.990 | 9.172 | 10.675 | 90.00 | 98.00 | 90.00 | -970.130 eV | 2.06% | 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.