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) | 9.716 | 15.108 | 14.626 | 90.00 | 127.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.043 | 14.344 | 14.746 | 90.00 | 120.30 | 90.00 | -1163.747 eV | 2.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.812 | 14.746 | 14.275 | 90.00 | 129.30 | 90.00 | -122553.376 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 9.720 | 15.099 | 14.542 | 90.00 | 126.69 | 90.00 | -1159.562 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.025 | 14.402 | 14.749 | 90.00 | 120.33 | 90.00 | -1163.737 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.828 | 14.682 | 14.283 | 90.00 | 129.83 | 90.00 | -122553.444 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.669 | 14.960 | 14.439 | 90.00 | 125.81 | 90.00 | -1159.577 eV | 0.58% | 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.