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 | Fdd2 (43) | 7.463 | 47.056 | 15.824 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 7.476 | 47.215 | 15.167 | 90.00 | 90.00 | 90.00 | -3594.087 eV | 0.78% | Download CIF |
| MACE-OFF | Fdd2 (43) | 7.205 | 47.014 | 15.757 | 90.00 | 90.00 | 90.00 | -415495.945 kJ/mol | 0.66% | Download CIF |
| UMA Best | Fdd2 (43) | 7.465 | 47.068 | 15.822 | 90.00 | 90.00 | 90.00 | -3585.178 eV | 0.01% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 6.810 | 50.893 | 15.503 | 90.00 | 90.00 | 90.00 | -3592.892 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 7.188 | 46.118 | 16.030 | 90.00 | 90.00 | 90.00 | -415494.500 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 7.632 | 46.675 | 15.884 | 90.00 | 90.00 | 90.00 | -3583.580 eV | 0.57% | 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.