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) | 9.244 | 12.736 | 9.488 | 90.00 | 115.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.968 | 12.376 | 9.419 | 90.00 | 116.28 | 90.00 | -680.082 eV | 1.21% | Download CIF |
| MACE-OFF | P21 (4) | 8.788 | 12.399 | 9.258 | 90.00 | 112.90 | 90.00 | -82425.753 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21 (4) | 9.254 | 12.748 | 9.506 | 90.00 | 115.13 | 90.00 | -678.923 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 8.846 | 11.942 | 9.466 | 90.00 | 115.02 | 90.00 | -680.070 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.948 | 12.177 | 9.446 | 90.00 | 114.44 | 90.00 | -82425.629 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21 (4) | 9.315 | 12.449 | 9.623 | 90.00 | 115.01 | 90.00 | -678.753 eV | 0.74% | 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.