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) | 5.330 | 11.189 | 37.246 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.205 | 10.913 | 36.590 | 90.00 | 95.17 | 90.00 | -1396.897 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 5.286 | 11.131 | 35.842 | 90.00 | 94.94 | 90.00 | -189238.956 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 5.332 | 11.195 | 37.254 | 90.00 | 94.91 | 90.00 | -1391.360 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.010 | 10.983 | 37.522 | 90.00 | 95.52 | 90.00 | -1397.058 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.105 | 11.260 | 36.186 | 90.00 | 96.15 | 90.00 | -189238.819 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.970 | 11.404 | 38.295 | 90.00 | 95.84 | 90.00 | -1391.205 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.