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) | 11.905 | 10.908 | 14.703 | 90.00 | 123.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.165 | 12.352 | 14.088 | 90.00 | 125.50 | 90.00 | -1109.807 eV | 4.10% | Download CIF |
| MACE-OFF | P21/c (14) | 11.431 | 10.734 | 14.315 | 90.00 | 121.98 | 90.00 | -132826.258 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 11.958 | 10.937 | 14.753 | 90.00 | 123.84 | 90.00 | -1104.871 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.170 | 12.355 | 14.106 | 90.00 | 125.65 | 90.00 | -1109.809 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.450 | 10.647 | 14.325 | 90.00 | 121.66 | 90.00 | -132826.247 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.992 | 10.858 | 14.711 | 90.00 | 123.13 | 90.00 | -1104.863 eV | 0.27% | 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.