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) | 17.554 | 6.234 | 22.628 | 90.00 | 94.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.226 | 5.908 | 22.363 | 90.00 | 94.11 | 90.00 | -1665.186 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 17.235 | 6.028 | 22.053 | 90.00 | 94.75 | 90.00 | -169178.334 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 17.515 | 6.160 | 22.554 | 90.00 | 94.61 | 90.00 | -1657.935 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.219 | 5.906 | 22.307 | 90.00 | 93.76 | 90.00 | -1665.199 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.086 | 6.047 | 21.863 | 90.00 | 95.44 | 90.00 | -169178.354 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.296 | 6.146 | 22.323 | 90.00 | 95.14 | 90.00 | -1657.965 eV | 0.76% | 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.