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) | 7.243 | 17.617 | 11.755 | 90.00 | 102.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.011 | 16.696 | 10.925 | 90.00 | 100.30 | 90.00 | -937.434 eV | 2.79% | Download CIF |
| MACE-OFF | P21/c (14) | 7.024 | 17.173 | 11.401 | 90.00 | 105.51 | 90.00 | -108028.945 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 7.202 | 17.580 | 11.545 | 90.00 | 102.38 | 90.00 | -932.827 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.954 | 17.030 | 11.107 | 90.00 | 104.19 | 90.00 | -936.921 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.052 | 17.233 | 11.346 | 90.00 | 105.46 | 90.00 | -108028.909 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.149 | 17.508 | 11.470 | 90.00 | 102.45 | 90.00 | -932.885 eV | 0.73% | 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.