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) | 7.800 | 15.919 | 12.031 | 90.00 | 121.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.688 | 15.427 | 11.833 | 90.00 | 121.08 | 90.00 | -835.267 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 7.642 | 15.724 | 11.722 | 90.00 | 119.96 | 90.00 | -101707.306 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 7.781 | 15.868 | 12.041 | 90.00 | 121.58 | 90.00 | -833.560 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.664 | 15.437 | 12.075 | 90.00 | 123.02 | 90.00 | -835.270 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.525 | 15.899 | 11.745 | 90.00 | 121.33 | 90.00 | -101707.254 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.710 | 16.308 | 12.107 | 90.00 | 124.44 | 90.00 | -833.493 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.