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) | 14.379 | 9.814 | 17.793 | 90.00 | 109.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.828 | 9.824 | 17.477 | 90.00 | 111.16 | 90.00 | -1497.711 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 14.344 | 9.784 | 17.112 | 90.00 | 111.20 | 90.00 | -186008.276 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 14.385 | 9.813 | 17.791 | 90.00 | 109.73 | 90.00 | -1490.354 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.318 | 9.981 | 17.276 | 90.00 | 108.94 | 90.00 | -1497.985 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.767 | 9.984 | 17.051 | 90.00 | 109.17 | 90.00 | -186008.296 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.786 | 10.094 | 17.329 | 90.00 | 108.34 | 90.00 | -1490.151 eV | 1.72% | 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.