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) | 3.868 | 18.360 | 12.019 | 90.00 | 91.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.778 | 17.938 | 11.946 | 90.00 | 95.10 | 90.00 | -585.470 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 3.780 | 18.281 | 11.814 | 90.00 | 93.53 | 90.00 | -88784.154 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 3.862 | 18.311 | 12.025 | 90.00 | 92.16 | 90.00 | -583.238 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.639 | 17.825 | 12.392 | 90.00 | 94.82 | 90.00 | -585.482 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.614 | 17.799 | 12.716 | 90.00 | 91.77 | 90.00 | -88783.859 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.777 | 17.956 | 13.183 | 90.00 | 90.21 | 90.00 | -582.838 eV | 2.51% | 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.