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) | 11.010 | 10.040 | 18.604 | 90.00 | 97.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.684 | 10.144 | 18.387 | 90.00 | 98.38 | 90.00 | -1387.797 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 10.890 | 10.028 | 18.383 | 90.00 | 98.43 | 90.00 | -164798.568 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 11.014 | 10.043 | 18.609 | 90.00 | 97.32 | 90.00 | -1381.630 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 10.100 | 18.332 | 90.00 | 98.64 | 90.00 | -1387.834 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.744 | 10.211 | 18.384 | 90.00 | 98.83 | 90.00 | -164798.498 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.915 | 10.284 | 18.603 | 90.00 | 98.54 | 90.00 | -1381.492 eV | 0.66% | 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.