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) | 10.115 | 8.791 | 15.671 | 90.00 | 103.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.890 | 8.631 | 15.330 | 90.00 | 103.69 | 90.00 | -910.877 eV | 1.04% | Download CIF |
| MACE-OFF | P21 (4) | 9.930 | 8.538 | 15.134 | 90.00 | 103.22 | 90.00 | -93053.469 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21 (4) | 10.061 | 8.731 | 15.579 | 90.00 | 103.41 | 90.00 | -906.652 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 9.985 | 8.574 | 14.977 | 90.00 | 103.09 | 90.00 | -910.793 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.016 | 8.484 | 14.971 | 90.00 | 102.73 | 90.00 | -93053.447 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 10.180 | 8.630 | 15.290 | 90.00 | 102.41 | 90.00 | -906.614 eV | 0.94% | 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.