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) | 14.407 | 11.854 | 8.942 | 90.00 | 111.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.312 | 11.892 | 8.965 | 90.00 | 116.78 | 90.00 | -892.395 eV | 3.04% | Download CIF |
| MACE-OFF | C2/c (15) | 13.721 | 11.778 | 8.598 | 90.00 | 109.28 | 90.00 | -120889.272 kJ/mol | 1.71% | Download CIF |
| UMA Best | C2/c (15) | 14.420 | 11.916 | 8.953 | 90.00 | 111.08 | 90.00 | -889.084 eV | 0.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.556 | 11.585 | 9.167 | 90.00 | 109.76 | 90.00 | -445.998 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.253 | 11.785 | 9.036 | 90.00 | 108.68 | 90.00 | -60444.562 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.689 | 11.903 | 9.219 | 90.00 | 109.65 | 90.00 | -444.474 eV | 1.55% | 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.