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 (4) | 4.770 | 9.674 | 14.468 | 90.00 | 97.66 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.789 | 9.535 | 14.317 | 90.00 | 97.08 | 90.00 | -459.935 eV | 0.53% | Download CIF |
| MACE-OFF | P21 (4) | 3.756 | 9.066 | 14.466 | 90.00 | 94.85 | 90.00 | -45300.326 kJ/mol | 4.85% | Download CIF |
| UMA Best | P21 (4) | 4.739 | 9.596 | 14.370 | 90.00 | 97.57 | 90.00 | -458.366 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 4.866 | 9.407 | 14.256 | 90.00 | 96.46 | 90.00 | -459.928 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.719 | 9.255 | 14.092 | 90.00 | 97.53 | 90.00 | -45801.266 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21 (4) | 4.740 | 9.569 | 14.402 | 90.00 | 97.57 | 90.00 | -458.326 eV | 0.37% | 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.