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 | P-1 (2) | 11.577 | 11.993 | 12.090 | 91.45 | 105.30 | 112.08 | - | - | Download CIF |
| MACE | P-1 (2) | 11.446 | 11.855 | 11.970 | 90.48 | 105.15 | 111.81 | -1030.343 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 11.408 | 11.734 | 11.883 | 90.82 | 112.84 | 105.47 | -100202.657 kJ/mol | 2.26% | Download CIF |
| UMA Best | P-1 (2) | 11.581 | 11.997 | 12.094 | 91.43 | 105.31 | 112.09 | -1026.885 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.151 | 11.685 | 12.318 | 91.68 | 111.92 | 102.82 | -1030.178 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.190 | 11.620 | 12.277 | 91.40 | 112.86 | 103.85 | -100202.562 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.322 | 11.750 | 12.420 | 91.96 | 112.57 | 103.01 | -1026.766 eV | 2.72% | 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.