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 | P21212 (18) | 6.948 | 20.591 | 7.790 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 6.883 | 20.754 | 7.025 | 90.00 | 90.00 | 90.00 | -730.313 eV | 1.92% | Download CIF |
| MACE-OFF | P21212 (18) | 6.691 | 21.419 | 7.226 | 90.00 | 90.00 | 90.00 | -92889.338 kJ/mol | 2.49% | Download CIF |
| UMA Best | P21212 (18) | 6.946 | 20.583 | 7.784 | 90.00 | 90.00 | 90.00 | -728.475 eV | 0.03% | Download CIF |
| GAFF+MACE | P21212 (18) | 6.890 | 20.734 | 7.020 | 90.00 | 90.00 | 90.00 | -730.307 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 6.688 | 21.442 | 7.182 | 90.00 | 90.00 | 90.00 | -92889.358 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21212 (18) | 6.941 | 20.551 | 7.744 | 90.00 | 90.00 | 90.00 | -728.464 eV | 0.15% | 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.