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) | 9.063 | 9.288 | 16.849 | 105.53 | 92.66 | 90.26 | - | - | Download CIF |
| MACE | P-1 (2) | 9.002 | 9.254 | 16.412 | 105.55 | 91.82 | 91.27 | -912.274 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 8.890 | 9.088 | 16.442 | 74.17 | 87.36 | 89.52 | -92670.022 kJ/mol | 4.54% | Download CIF |
| UMA Best | P-1 (2) | 9.014 | 9.256 | 16.771 | 105.75 | 92.86 | 90.03 | -909.032 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.213 | 9.275 | 15.917 | 105.15 | 92.49 | 91.35 | -912.294 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.946 | 9.087 | 16.024 | 86.34 | 75.43 | 87.84 | -92670.043 kJ/mol | 4.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.151 | 9.290 | 16.240 | 84.41 | 75.76 | 88.54 | -908.995 eV | 4.45% | 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.