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 | P-1 (2) | 7.609 | 7.939 | 11.314 | 108.24 | 102.74 | 98.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.350 | 7.653 | 10.670 | 106.21 | 101.26 | 98.50 | -419.371 eV | 2.45% | Download CIF |
| MACE-OFF | P-1 (2) | 7.296 | 7.767 | 10.721 | 106.75 | 101.44 | 98.24 | -42808.038 kJ/mol | 2.19% | Download CIF |
| UMA Best | P-1 (2) | 7.615 | 7.944 | 11.318 | 108.22 | 102.69 | 98.40 | -417.513 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.334 | 7.759 | 10.577 | 106.37 | 101.51 | 97.82 | -419.318 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.341 | 7.798 | 10.594 | 106.11 | 101.55 | 98.21 | -42808.010 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.517 | 7.998 | 10.960 | 107.63 | 102.10 | 98.25 | -417.515 eV | 0.98% | 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.