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) | 7.975 | 22.230 | 11.866 | 90.00 | 100.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.341 | 21.331 | 11.235 | 90.00 | 98.94 | 90.00 | -1330.057 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 7.658 | 21.840 | 11.787 | 90.00 | 101.96 | 90.00 | -157870.600 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 7.963 | 22.206 | 11.845 | 90.00 | 100.16 | 90.00 | -1322.781 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.392 | 21.262 | 11.249 | 90.00 | 99.52 | 90.00 | -1330.058 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.635 | 22.059 | 12.083 | 90.00 | 106.39 | 90.00 | -157870.558 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.759 | 22.381 | 12.129 | 90.00 | 105.76 | 90.00 | -1322.505 eV | 1.46% | 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.