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) | 12.249 | 9.574 | 17.716 | 90.00 | 103.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.675 | 9.510 | 17.929 | 90.00 | 102.71 | 90.00 | -1349.275 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.109 | 9.148 | 17.649 | 90.00 | 103.46 | 90.00 | -151940.993 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 12.254 | 9.575 | 17.721 | 90.00 | 103.23 | 90.00 | -1347.853 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.660 | 9.478 | 18.032 | 90.00 | 102.86 | 90.00 | -1349.273 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.067 | 9.125 | 17.747 | 90.00 | 103.41 | 90.00 | -151940.989 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.256 | 9.417 | 17.866 | 90.00 | 102.86 | 90.00 | -1347.862 eV | 0.46% | 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.