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) | 6.797 | 12.521 | 18.515 | 90.00 | 96.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.745 | 12.172 | 18.182 | 90.00 | 94.60 | 90.00 | -1019.334 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 6.598 | 12.380 | 17.416 | 90.00 | 94.23 | 90.00 | -109962.402 kJ/mol | 1.89% | Download CIF |
| UMA | P21/c (14) | 6.739 | 12.433 | 18.259 | 90.00 | 95.11 | 90.00 | -1013.301 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.861 | 11.748 | 18.525 | 90.00 | 96.54 | 90.00 | -1019.095 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.970 | 11.829 | 18.240 | 90.00 | 98.45 | 90.00 | -109962.197 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.752 | 12.303 | 18.438 | 90.00 | 96.01 | 90.00 | -1013.458 eV | 0.53% | 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.