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 (4) | 11.596 | 10.246 | 12.934 | 90.00 | 114.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.592 | 9.006 | 12.439 | 90.00 | 117.08 | 90.00 | -857.444 eV | 2.93% | Download CIF |
| MACE-OFF | P21 (4) | 11.337 | 9.760 | 12.709 | 90.00 | 114.04 | 90.00 | -107063.951 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21 (4) | 11.530 | 9.992 | 12.879 | 90.00 | 113.86 | 90.00 | -855.320 eV | 0.61% | Download CIF |
| GAFF+MACE | P21 (4) | 11.867 | 9.037 | 12.224 | 90.00 | 117.17 | 90.00 | -857.459 eV | 3.55% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.413 | 9.786 | 12.628 | 90.00 | 115.02 | 90.00 | -107063.951 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 11.722 | 10.005 | 12.744 | 90.00 | 115.88 | 90.00 | -855.338 eV | 0.98% | 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.