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 | Ibca (73) | 15.493 | 19.406 | 27.424 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Ibca (73) | 14.881 | 19.137 | 27.685 | 90.00 | 90.00 | 90.00 | -5325.119 eV | 1.05% | Download CIF |
| MACE-OFF | Ibca (73) | 15.143 | 19.058 | 27.129 | 90.00 | 90.00 | 90.00 | -670692.808 kJ/mol | 0.86% | Download CIF |
| UMA Best | Ibca (73) | 15.386 | 19.348 | 27.408 | 90.00 | 90.00 | 90.00 | -5318.827 eV | 0.17% | Download CIF |
| GAFF+MACE | Ibca (73) | 15.037 | 19.131 | 27.297 | 90.00 | 90.00 | 90.00 | -5324.220 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Ibca (73) | 15.351 | 19.103 | 26.674 | 90.00 | 90.00 | 90.00 | -670691.416 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Ibca (73) | 15.615 | 19.228 | 27.012 | 90.00 | 90.00 | 90.00 | -5317.967 eV | 0.53% | 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.