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 | Pbca (61) | 6.970 | 11.914 | 22.107 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.055 | 11.536 | 21.229 | 90.00 | 90.00 | 90.00 | -1208.672 eV | 1.39% | Download CIF |
| MACE-OFF | Pbca (61) | 6.915 | 11.980 | 21.258 | 90.00 | 90.00 | 90.00 | -167753.903 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pbca (61) | 7.007 | 11.940 | 22.189 | 90.00 | 90.00 | 90.00 | -1207.294 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.253 | 11.311 | 21.049 | 90.00 | 90.00 | 90.00 | -1208.585 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.236 | 11.883 | 20.309 | 90.00 | 90.00 | 90.00 | -167753.816 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.497 | 11.593 | 21.280 | 90.00 | 90.00 | 90.00 | -1206.902 eV | 2.34% | 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.