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) | 8.248 | 11.655 | 10.404 | 90.00 | 102.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.097 | 11.553 | 9.921 | 90.00 | 99.86 | 90.00 | -609.295 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 8.026 | 11.499 | 10.165 | 90.00 | 101.92 | 90.00 | -102431.298 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 8.250 | 11.650 | 10.401 | 90.00 | 102.57 | 90.00 | -605.444 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.081 | 11.688 | 9.794 | 90.00 | 99.13 | 90.00 | -609.309 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.945 | 11.756 | 9.922 | 90.00 | 101.51 | 90.00 | -102431.257 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.248 | 11.780 | 10.195 | 90.00 | 102.65 | 90.00 | -605.410 eV | 0.52% | 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.