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) | 9.701 | 6.951 | 12.886 | 90.00 | 102.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.347 | 6.806 | 12.928 | 90.00 | 102.95 | 90.00 | -547.048 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 9.560 | 6.826 | 12.556 | 90.00 | 102.45 | 90.00 | -65561.160 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 9.700 | 6.951 | 12.883 | 90.00 | 102.94 | 90.00 | -545.940 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.297 | 6.778 | 13.003 | 90.00 | 104.48 | 90.00 | -547.046 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.493 | 6.869 | 12.625 | 90.00 | 102.66 | 90.00 | -65561.105 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 9.657 | 6.979 | 12.901 | 90.00 | 103.40 | 90.00 | -545.888 eV | 0.20% | 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.