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) | 8.135 | 8.866 | 23.114 | 90.00 | 108.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.710 | 8.562 | 22.824 | 90.00 | 100.84 | 90.00 | -1042.154 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 8.048 | 8.627 | 22.409 | 90.00 | 110.52 | 90.00 | -122205.890 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 8.171 | 8.820 | 23.093 | 90.00 | 108.66 | 90.00 | -1037.595 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.581 | 9.011 | 22.390 | 90.00 | 106.59 | 90.00 | -1041.517 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.820 | 8.837 | 22.192 | 90.00 | 110.20 | 90.00 | -122205.727 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.014 | 9.046 | 22.627 | 90.00 | 109.12 | 90.00 | -1037.505 eV | 1.00% | 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.