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) | 4.207 | 12.918 | 27.180 | 90.00 | 94.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.980 | 13.307 | 26.979 | 90.00 | 93.00 | 90.00 | -1018.628 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 4.217 | 12.513 | 26.584 | 90.00 | 94.17 | 90.00 | -118448.341 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 4.208 | 12.925 | 27.189 | 90.00 | 94.00 | 90.00 | -1013.975 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.087 | 13.281 | 26.250 | 90.00 | 93.68 | 90.00 | -1018.560 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.229 | 12.977 | 26.049 | 90.00 | 92.38 | 90.00 | -118448.261 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.344 | 13.302 | 26.469 | 90.00 | 92.44 | 90.00 | -1013.636 eV | 1.62% | 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.