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) | 9.149 | 8.931 | 20.285 | 90.00 | 92.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.055 | 8.931 | 20.297 | 90.00 | 91.73 | 90.00 | -1169.925 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 8.932 | 8.821 | 19.798 | 90.00 | 90.84 | 90.00 | -114736.936 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 9.151 | 8.937 | 20.296 | 90.00 | 92.47 | 90.00 | -1164.087 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.535 | 9.310 | 20.612 | 90.00 | 91.90 | 90.00 | -1169.860 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.436 | 9.264 | 20.276 | 90.00 | 91.36 | 90.00 | -114736.745 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.638 | 9.327 | 20.559 | 90.00 | 92.26 | 90.00 | -1164.068 eV | 1.92% | 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.