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) | 11.047 | 10.129 | 18.652 | 90.00 | 97.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.682 | 10.144 | 18.382 | 90.00 | 98.38 | 90.00 | -1387.799 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 10.886 | 10.034 | 18.374 | 90.00 | 98.35 | 90.00 | -164798.569 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 11.047 | 10.129 | 18.652 | 90.00 | 97.23 | 90.00 | -1381.640 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 10.101 | 18.329 | 90.00 | 98.63 | 90.00 | -1387.834 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.722 | 10.148 | 18.298 | 90.00 | 99.84 | 90.00 | -164798.681 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.915 | 10.284 | 18.603 | 90.00 | 98.55 | 90.00 | -1381.492 eV | 0.62% | 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.