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) | 14.712 | 7.325 | 15.678 | 90.00 | 114.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.639 | 6.737 | 15.661 | 90.00 | 115.20 | 90.00 | -1042.247 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 14.395 | 7.248 | 15.438 | 90.00 | 114.23 | 90.00 | -128542.378 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 14.712 | 7.320 | 15.683 | 90.00 | 114.97 | 90.00 | -1037.171 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.401 | 6.827 | 15.897 | 90.00 | 115.61 | 90.00 | -1042.064 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.149 | 7.211 | 15.584 | 90.00 | 114.72 | 90.00 | -128542.453 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.591 | 7.308 | 15.850 | 90.00 | 115.20 | 90.00 | -1037.197 eV | 0.39% | 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.