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) | 16.054 | 9.085 | 11.909 | 90.00 | 107.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.777 | 8.944 | 11.830 | 90.00 | 93.93 | 90.00 | -1096.195 eV | 2.97% | Download CIF |
| MACE-OFF | P21/c (14) | 16.008 | 9.074 | 11.683 | 90.00 | 107.74 | 90.00 | -152668.091 kJ/mol | 0.39% | Download CIF |
| UMA | P21/c (14) | 16.200 | 9.176 | 12.010 | 90.00 | 107.78 | 90.00 | -1086.718 eV | 0.47% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 16.054 | 9.085 | 11.909 | 90.00 | 107.69 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.231 | 9.066 | 11.736 | 90.00 | 110.77 | 90.00 | -152668.227 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.572 | 9.160 | 12.095 | 90.00 | 111.40 | 90.00 | -1086.618 eV | 1.28% | 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.