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) | 14.622 | 5.315 | 18.434 | 90.00 | 119.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.851 | 5.166 | 18.458 | 90.00 | 117.92 | 90.00 | -807.216 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 14.492 | 5.218 | 18.794 | 90.00 | 119.36 | 90.00 | -123343.155 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 14.608 | 5.271 | 18.343 | 90.00 | 118.87 | 90.00 | -803.385 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.021 | 5.125 | 18.192 | 90.00 | 115.54 | 90.00 | -806.831 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.326 | 5.236 | 17.921 | 90.00 | 116.06 | 90.00 | -123343.038 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.446 | 5.268 | 18.086 | 90.00 | 116.83 | 90.00 | -803.271 eV | 0.88% | 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.