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) | 4.668 | 15.112 | 12.756 | 90.00 | 95.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.334 | 15.947 | 12.704 | 90.00 | 98.64 | 90.00 | -593.170 eV | 2.48% | Download CIF |
| MACE-OFF | P21/c (14) | 4.756 | 14.480 | 12.819 | 90.00 | 96.02 | 90.00 | -74438.456 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 4.672 | 15.126 | 12.792 | 90.00 | 95.45 | 90.00 | -591.290 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.356 | 15.821 | 12.736 | 90.00 | 100.37 | 90.00 | -593.186 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.765 | 14.239 | 12.969 | 90.00 | 98.09 | 90.00 | -74438.447 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.722 | 14.812 | 12.982 | 90.00 | 97.55 | 90.00 | -591.272 eV | 1.01% | 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.