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) | 6.257 | 9.322 | 24.860 | 90.00 | 92.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.015 | 9.760 | 25.578 | 90.00 | 91.38 | 90.00 | -847.656 eV | 1.98% | Download CIF |
| MACE-OFF | P21/c (14) | 6.175 | 9.005 | 24.389 | 90.00 | 93.54 | 90.00 | -194691.626 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 6.374 | 9.555 | 25.389 | 90.00 | 92.10 | 90.00 | -845.785 eV | 1.09% | Download CIF |
| GAFF+MACE | P21 (4) | 6.065 | 9.579 | 25.760 | 90.00 | 90.10 | 90.00 | -847.796 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.104 | 9.036 | 24.556 | 90.00 | 93.86 | 90.00 | -194691.629 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21 (4) | 6.441 | 9.524 | 25.254 | 90.00 | 91.84 | 90.00 | -845.774 eV | 1.15% | 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.