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 | C2/c (15) | 21.969 | 9.290 | 7.964 | 90.00 | 106.22 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.942 | 9.099 | 7.954 | 90.00 | 107.51 | 90.00 | -1065.037 eV | 0.51% | Download CIF |
| MACE-OFF | C2/c (15) | 21.235 | 9.146 | 8.233 | 90.00 | 105.36 | 90.00 | -144796.846 kJ/mol | 1.46% | Download CIF |
| UMA Best | C2/c (15) | 21.977 | 9.299 | 7.968 | 90.00 | 106.23 | 90.00 | -1059.642 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.663 | 9.023 | 8.195 | 90.00 | 109.09 | 90.00 | -1065.056 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.949 | 9.158 | 8.391 | 90.00 | 106.00 | 90.00 | -144796.844 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.811 | 9.058 | 8.976 | 90.00 | 112.01 | 90.00 | -1059.302 eV | 3.95% | 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.