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) | 7.241 | 9.633 | 17.930 | 90.00 | 96.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.414 | 9.709 | 18.832 | 90.00 | 97.03 | 90.00 | -887.517 eV | 2.93% | Download CIF |
| MACE-OFF | P21/c (14) | 7.129 | 9.537 | 17.325 | 90.00 | 96.96 | 90.00 | -89325.464 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 7.247 | 9.665 | 17.918 | 90.00 | 96.41 | 90.00 | -887.448 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.548 | 9.837 | 18.009 | 90.00 | 97.10 | 90.00 | -887.221 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.233 | 9.522 | 17.181 | 90.00 | 96.82 | 90.00 | -89325.359 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.370 | 9.570 | 17.651 | 90.00 | 96.27 | 90.00 | -887.400 eV | 0.68% | 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.