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) | 21.045 | 5.030 | 12.868 | 90.00 | 97.01 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.026 | 5.021 | 12.855 | 90.00 | 96.90 | 90.00 | -929.338 eV | 0.07% | Download CIF |
| MACE-OFF | C2/c (15) | 20.952 | 5.019 | 12.805 | 90.00 | 96.76 | 90.00 | -136230.945 kJ/mol | 0.22% | Download CIF |
| UMA Best | C2/c (15) | 21.048 | 5.034 | 12.884 | 90.00 | 97.04 | 90.00 | -926.238 eV | 0.04% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.397 | 4.924 | 12.823 | 90.00 | 96.71 | 90.00 | -929.358 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.522 | 5.214 | 11.799 | 90.00 | 92.10 | 90.00 | -136231.102 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.305 | 5.157 | 13.099 | 90.00 | 99.00 | 90.00 | -926.254 eV | 1.49% | 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.