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) | 15.996 | 6.903 | 17.091 | 90.00 | 105.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.245 | 7.314 | 16.044 | 90.00 | 99.56 | 90.00 | -1194.219 eV | 3.38% | Download CIF |
| MACE-OFF Best | P21/c (14) | 15.789 | 6.949 | 16.944 | 90.00 | 105.09 | 90.00 | -128948.612 kJ/mol | 0.55% | Download CIF |
| UMA | P21/c (14) | 16.060 | 7.123 | 17.143 | 90.00 | 106.03 | 90.00 | -1193.638 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.200 | 7.367 | 16.046 | 90.00 | 99.55 | 90.00 | -1194.216 eV | 3.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.019 | 6.992 | 16.240 | 90.00 | 102.18 | 90.00 | -128948.904 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.844 | 7.386 | 16.651 | 90.00 | 103.83 | 90.00 | -1193.450 eV | 1.95% | 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.