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) | 6.762 | 5.062 | 35.683 | 90.00 | 98.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.419 | 4.726 | 36.727 | 90.00 | 99.64 | 90.00 | -784.466 eV | 2.57% | Download CIF |
| MACE-OFF | P21/c (14) | 6.732 | 4.941 | 34.738 | 90.00 | 99.12 | 90.00 | -89042.211 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 6.734 | 5.010 | 35.870 | 90.00 | 98.77 | 90.00 | -781.248 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.872 | 4.987 | 38.390 | 90.00 | 92.44 | 90.00 | -783.692 eV | 4.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.347 | 4.954 | 35.188 | 90.00 | 90.58 | 90.00 | -89041.142 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.391 | 5.038 | 36.370 | 90.00 | 90.85 | 90.00 | -780.220 eV | 2.00% | 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.