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) | 6.011 | 13.532 | 20.418 | 90.00 | 105.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.875 | 13.638 | 20.110 | 90.00 | 102.97 | 90.00 | -1084.642 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 5.888 | 13.511 | 20.237 | 90.00 | 104.81 | 90.00 | -136714.447 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 6.023 | 13.574 | 20.473 | 90.00 | 105.66 | 90.00 | -1079.658 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.798 | 13.954 | 19.783 | 90.00 | 106.86 | 90.00 | -1084.438 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.900 | 13.800 | 19.810 | 90.00 | 105.99 | 90.00 | -136713.805 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.958 | 14.032 | 19.864 | 90.00 | 105.34 | 90.00 | -1079.214 eV | 1.25% | 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.