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) | 4.965 | 15.917 | 10.214 | 90.00 | 102.76 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.577 | 16.294 | 10.584 | 90.00 | 101.50 | 90.00 | -520.068 eV | 2.42% | Download CIF |
| MACE-OFF | P21 (4) | 4.921 | 15.726 | 10.096 | 90.00 | 103.14 | 90.00 | -63850.105 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21 (4) | 4.970 | 15.933 | 10.226 | 90.00 | 102.76 | 90.00 | -517.023 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 4.646 | 16.180 | 10.555 | 90.00 | 102.51 | 90.00 | -519.926 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.678 | 16.085 | 10.370 | 90.00 | 102.89 | 90.00 | -63849.984 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 4.841 | 16.250 | 10.508 | 90.00 | 103.09 | 90.00 | -516.975 eV | 1.28% | 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.