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) | 9.108 | 12.352 | 13.978 | 90.00 | 111.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.653 | 12.152 | 13.428 | 90.00 | 108.68 | 90.00 | -1029.166 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 8.953 | 12.200 | 13.614 | 90.00 | 113.32 | 90.00 | -118596.475 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 9.110 | 12.359 | 13.980 | 90.00 | 111.14 | 90.00 | -1022.513 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.635 | 12.155 | 13.504 | 90.00 | 108.43 | 90.00 | -1029.142 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.966 | 12.174 | 13.683 | 90.00 | 113.66 | 90.00 | -118596.473 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.106 | 12.363 | 14.055 | 90.00 | 111.86 | 90.00 | -1022.509 eV | 0.18% | 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.