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) | 11.771 | 25.034 | 11.308 | 90.00 | 113.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.610 | 24.439 | 11.082 | 90.00 | 112.44 | 90.00 | -2046.773 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.644 | 24.550 | 10.865 | 90.00 | 113.48 | 90.00 | -232606.850 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 11.777 | 25.095 | 11.298 | 90.00 | 113.66 | 90.00 | -2034.366 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.603 | 24.312 | 11.110 | 90.00 | 112.21 | 90.00 | -2046.794 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.621 | 24.251 | 10.993 | 90.00 | 112.97 | 90.00 | -232606.745 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.672 | 24.631 | 11.405 | 90.00 | 112.86 | 90.00 | -2034.483 eV | 0.57% | 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.