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 | P21/c (14) | 5.955 | 6.967 | 31.825 | 90.00 | 96.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.874 | 7.110 | 31.505 | 90.00 | 96.75 | 90.00 | -925.285 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 5.868 | 6.740 | 31.682 | 90.00 | 96.51 | 90.00 | -111473.923 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 5.976 | 6.995 | 31.918 | 90.00 | 96.93 | 90.00 | -923.143 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.893 | 7.074 | 31.631 | 90.00 | 97.03 | 90.00 | -925.315 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.910 | 6.696 | 31.925 | 90.00 | 95.96 | 90.00 | -111473.878 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.043 | 6.890 | 32.168 | 90.00 | 96.48 | 90.00 | -923.107 eV | 0.64% | 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.