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) | 10.214 | 13.482 | 14.979 | 90.00 | 123.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.222 | 13.083 | 14.808 | 90.00 | 123.84 | 90.00 | -1189.062 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.141 | 13.125 | 14.807 | 90.00 | 123.29 | 90.00 | -114652.000 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 10.193 | 13.443 | 14.939 | 90.00 | 123.00 | 90.00 | -1185.788 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.844 | 12.656 | 16.259 | 90.00 | 117.30 | 90.00 | -1187.862 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.755 | 12.310 | 16.425 | 90.00 | 117.53 | 90.00 | -114651.389 kJ/mol | 4.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.814 | 13.038 | 16.413 | 90.00 | 118.21 | 90.00 | -1185.180 eV | 3.28% | 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.