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 | C2/c (15) | 27.518 | 6.763 | 30.912 | 90.00 | 94.10 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.790 | 6.752 | 30.264 | 90.00 | 94.42 | 90.00 | -3310.263 eV | 0.85% | Download CIF |
| MACE-OFF | C2/c (15) | 26.969 | 6.672 | 30.691 | 90.00 | 95.35 | 90.00 | -446662.360 kJ/mol | 0.79% | Download CIF |
| UMA Best | C2/c (15) | 27.521 | 6.764 | 30.919 | 90.00 | 94.11 | 90.00 | -3290.411 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.106 | 6.960 | 30.092 | 90.00 | 96.84 | 90.00 | -3311.898 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.756 | 6.629 | 30.573 | 90.00 | 95.14 | 90.00 | -446662.380 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.279 | 6.745 | 30.972 | 90.00 | 94.09 | 90.00 | -3290.255 eV | 0.22% | 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.