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) | 11.415 | 10.697 | 16.935 | 90.00 | 102.64 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.003 | 10.762 | 16.871 | 90.00 | 101.42 | 90.00 | -1322.035 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 11.038 | 10.665 | 16.717 | 90.00 | 102.20 | 90.00 | -140049.671 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21 (4) | 11.401 | 10.688 | 16.942 | 90.00 | 102.61 | 90.00 | -1316.540 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 10.806 | 10.638 | 17.411 | 90.00 | 103.06 | 90.00 | -1322.173 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.980 | 10.628 | 16.921 | 90.00 | 104.82 | 90.00 | -140049.561 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21 (4) | 11.128 | 10.688 | 17.190 | 90.00 | 105.01 | 90.00 | -1316.427 eV | 0.90% | 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.