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 (4) | 10.841 | 10.732 | 12.404 | 90.00 | 112.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.969 | 10.564 | 12.089 | 90.00 | 111.28 | 90.00 | -906.460 eV | 0.95% | Download CIF |
| MACE-OFF Best | P21 (4) | 10.829 | 10.684 | 12.360 | 90.00 | 111.73 | 90.00 | -128003.195 kJ/mol | 0.18% | Download CIF |
| UMA | P21 (4) | 10.926 | 10.817 | 12.460 | 90.00 | 111.95 | 90.00 | -902.568 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 11.276 | 10.399 | 11.953 | 90.00 | 112.23 | 90.00 | -906.444 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.009 | 10.478 | 12.274 | 90.00 | 112.13 | 90.00 | -128003.202 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21 (4) | 11.370 | 10.625 | 12.296 | 90.00 | 112.61 | 90.00 | -902.546 eV | 1.18% | 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.