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) | 12.189 | 7.175 | 17.052 | 90.00 | 92.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.210 | 6.878 | 18.965 | 90.00 | 91.17 | 90.00 | -1015.494 eV | 4.02% | Download CIF |
| MACE-OFF | P21/c (14) | 11.777 | 6.978 | 16.615 | 90.00 | 95.70 | 90.00 | -112283.566 kJ/mol | 1.74% | Download CIF |
| UMA | P21/c (14) | 12.115 | 7.170 | 16.609 | 90.00 | 94.11 | 90.00 | -1011.326 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.292 | 6.840 | 18.913 | 90.00 | 90.70 | 90.00 | -1015.496 eV | 3.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.529 | 6.942 | 16.846 | 90.00 | 94.89 | 90.00 | -112283.643 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.949 | 7.075 | 17.014 | 90.00 | 92.85 | 90.00 | -1011.104 eV | 0.63% | 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.