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 (4) | 11.016 | 10.886 | 23.903 | 90.00 | 92.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.834 | 10.614 | 23.517 | 90.00 | 93.16 | 90.00 | -1884.142 eV | 1.03% | Download CIF |
| MACE-OFF | P21 (4) | 10.735 | 10.566 | 23.344 | 90.00 | 91.36 | 90.00 | -167779.655 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21 (4) | 10.938 | 10.706 | 23.903 | 90.00 | 91.92 | 90.00 | -1877.333 eV | 0.44% | Download CIF |
| GAFF+MACE | P21 (4) | 10.791 | 10.595 | 23.755 | 90.00 | 90.77 | 90.00 | -1883.393 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.711 | 10.515 | 23.594 | 90.00 | 90.00 | 90.00 | -167779.594 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 10.797 | 10.727 | 23.759 | 90.00 | 90.66 | 90.00 | -1877.225 eV | 0.84% | 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.