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) | 8.388 | 10.933 | 19.891 | 90.00 | 104.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.325 | 10.326 | 18.914 | 90.00 | 101.57 | 90.00 | -1116.445 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 8.154 | 10.781 | 19.400 | 90.00 | 104.87 | 90.00 | -152278.210 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 8.369 | 10.924 | 19.842 | 90.00 | 104.24 | 90.00 | -1112.710 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.311 | 10.363 | 19.423 | 90.00 | 100.76 | 90.00 | -1116.173 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.168 | 10.584 | 19.556 | 90.00 | 104.44 | 90.00 | -152278.186 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.261 | 10.652 | 20.037 | 90.00 | 104.24 | 90.00 | -1112.449 eV | 0.81% | 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.