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 | P212121 (19) | 7.155 | 13.250 | 22.794 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.985 | 12.840 | 22.420 | 90.00 | 90.00 | 90.00 | -1386.945 eV | 1.19% | Download CIF |
| MACE-OFF | P212121 (19) | 7.045 | 12.982 | 21.934 | 90.00 | 90.00 | 90.00 | -144182.120 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 7.158 | 13.257 | 22.790 | 90.00 | 90.00 | 90.00 | -1378.089 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.940 | 12.956 | 22.166 | 90.00 | 90.00 | 90.00 | -1387.032 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.995 | 13.051 | 21.777 | 90.00 | 90.00 | 90.00 | -144182.107 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.085 | 13.156 | 22.480 | 90.00 | 90.00 | 90.00 | -1377.992 eV | 0.51% | 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.