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 | P2/c (13) | 12.241 | 5.939 | 27.965 | 90.00 | 115.64 | 90.00 | - | - | Download CIF |
| MACE Best | P2/c (13) | 12.241 | 5.939 | 27.965 | 90.00 | 115.64 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P2/c (13) | 12.080 | 5.774 | 26.942 | 90.00 | 114.72 | 90.00 | -122404.117 kJ/mol | 1.38% | Download CIF |
| UMA | P2/c (13) | 12.260 | 5.940 | 28.009 | 90.00 | 115.74 | 90.00 | -1226.534 eV | 0.06% | Download CIF |
| GAFF+MACE | P2/c (13) | 12.624 | 5.864 | 27.048 | 90.00 | 117.46 | 90.00 | -1227.804 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 12.195 | 5.886 | 26.490 | 90.00 | 116.71 | 90.00 | -122403.916 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P2/c (13) | 12.409 | 5.992 | 27.158 | 90.00 | 116.23 | 90.00 | -1226.356 eV | 0.91% | 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.