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) | 7.454 | 26.297 | 10.317 | 90.00 | 124.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.072 | 25.985 | 9.892 | 90.00 | 120.19 | 90.00 | -1114.795 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.361 | 26.462 | 9.947 | 90.00 | 123.19 | 90.00 | -152936.133 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 7.457 | 26.307 | 10.316 | 90.00 | 124.04 | 90.00 | -1108.356 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.181 | 26.252 | 9.802 | 90.00 | 122.63 | 90.00 | -1114.807 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.322 | 27.051 | 9.808 | 90.00 | 123.92 | 90.00 | -152935.905 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.395 | 26.899 | 10.051 | 90.00 | 124.22 | 90.00 | -1108.305 eV | 0.96% | 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.