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 | C2/c (15) | 11.952 | 16.774 | 13.531 | 90.00 | 104.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.921 | 16.276 | 13.832 | 90.00 | 107.98 | 90.00 | -1806.321 eV | 1.23% | Download CIF |
| MACE-OFF | C2/c (15) | 11.494 | 16.499 | 13.644 | 90.00 | 101.03 | 90.00 | -199381.150 kJ/mol | 1.38% | Download CIF |
| UMA Best | C2/c (15) | 11.965 | 16.807 | 13.777 | 90.00 | 105.41 | 90.00 | -1801.182 eV | 0.43% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.524 | 16.556 | 14.167 | 90.00 | 103.92 | 90.00 | -1805.926 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.422 | 16.532 | 13.832 | 90.00 | 100.85 | 90.00 | -199381.148 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.803 | 16.822 | 14.017 | 90.00 | 105.02 | 90.00 | -1801.120 eV | 0.90% | 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.