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) | 10.353 | 12.767 | 12.350 | 90.00 | 118.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.831 | 12.923 | 10.749 | 90.00 | 108.20 | 90.00 | -937.954 eV | 4.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.200 | 12.605 | 11.704 | 90.00 | 119.01 | 90.00 | -118381.573 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 10.315 | 12.806 | 12.247 | 90.00 | 118.99 | 90.00 | -933.887 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.053 | 12.905 | 11.300 | 90.00 | 116.97 | 90.00 | -937.635 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.199 | 12.667 | 11.614 | 90.00 | 118.84 | 90.00 | -118381.553 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.222 | 12.881 | 11.930 | 90.00 | 118.89 | 90.00 | -933.677 eV | 0.94% | 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.