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) | 10.263 | 17.437 | 11.471 | 90.00 | 110.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.215 | 16.962 | 11.147 | 90.00 | 111.02 | 90.00 | -1285.487 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 10.166 | 17.373 | 11.311 | 90.00 | 110.68 | 90.00 | -159737.446 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 10.268 | 17.445 | 11.474 | 90.00 | 110.34 | 90.00 | -1279.467 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.238 | 16.992 | 11.152 | 90.00 | 111.81 | 90.00 | -1285.486 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.162 | 17.278 | 11.376 | 90.00 | 111.77 | 90.00 | -159737.428 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.311 | 17.340 | 11.420 | 90.00 | 110.38 | 90.00 | -1279.479 eV | 0.25% | 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.