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) | 6.823 | 7.868 | 10.361 | 90.00 | 102.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.639 | 7.664 | 10.791 | 90.00 | 102.30 | 90.00 | -365.631 eV | 1.60% | Download CIF |
| MACE-OFF | P21 (4) | 6.656 | 7.913 | 10.348 | 90.00 | 102.59 | 90.00 | -53418.146 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21 (4) | 6.882 | 7.916 | 10.414 | 90.00 | 102.06 | 90.00 | -364.339 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 6.570 | 7.604 | 10.874 | 90.00 | 102.34 | 90.00 | -365.627 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.608 | 8.048 | 9.809 | 90.00 | 95.63 | 90.00 | -53418.073 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21 (4) | 6.769 | 8.123 | 10.171 | 90.00 | 96.73 | 90.00 | -364.232 eV | 1.47% | 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.