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) | 3.604 | 12.498 | 14.492 | 90.00 | 97.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.688 | 12.362 | 14.881 | 90.00 | 98.60 | 90.00 | -439.910 eV | 1.14% | Download CIF |
| MACE-OFF Best | P21/c (14) | 3.603 | 12.329 | 14.412 | 90.00 | 97.32 | 90.00 | -73067.888 kJ/mol | 0.32% | Download CIF |
| UMA | P21/c (14) | 3.700 | 12.577 | 14.606 | 90.00 | 97.62 | 90.00 | -438.030 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.669 | 12.342 | 15.145 | 90.00 | 100.18 | 90.00 | -439.915 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.384 | 12.288 | 14.835 | 90.00 | 98.24 | 90.00 | -73067.870 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.715 | 12.536 | 14.741 | 90.00 | 98.64 | 90.00 | -438.024 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.