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) | 29.723 | 5.806 | 38.396 | 90.00 | 110.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 29.430 | 5.744 | 37.757 | 90.00 | 111.04 | 90.00 | -4260.732 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 29.406 | 5.634 | 38.278 | 90.00 | 111.35 | 90.00 | -479979.862 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 29.873 | 5.835 | 38.554 | 90.00 | 110.67 | 90.00 | -4243.236 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 29.525 | 5.760 | 37.254 | 90.00 | 110.13 | 90.00 | -4261.261 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 29.577 | 5.591 | 38.055 | 90.00 | 111.36 | 90.00 | -479979.924 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 30.202 | 5.812 | 38.298 | 90.00 | 110.52 | 90.00 | -4243.060 eV | 0.33% | 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.