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) | 15.427 | 5.326 | 14.659 | 90.00 | 110.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.801 | 4.740 | 15.405 | 90.00 | 103.15 | 90.00 | -796.949 eV | 3.72% | Download CIF |
| MACE-OFF | P21/c (14) | 14.992 | 5.174 | 14.847 | 90.00 | 109.28 | 90.00 | -96749.727 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 15.429 | 5.328 | 14.684 | 90.00 | 110.00 | 90.00 | -792.571 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.179 | 4.887 | 15.665 | 90.00 | 103.83 | 90.00 | -796.676 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.995 | 5.015 | 15.443 | 90.00 | 106.64 | 90.00 | -96749.515 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.184 | 5.142 | 15.389 | 90.00 | 107.90 | 90.00 | -792.554 eV | 1.87% | 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.