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) | 11.151 | 6.861 | 24.007 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.045 | 6.724 | 23.441 | 90.00 | 102.13 | 90.00 | -1167.744 eV | 0.92% | Download CIF |
| MACE-OFF | P21 (4) | 10.948 | 6.741 | 22.955 | 90.00 | 102.35 | 90.00 | -123116.104 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 11.183 | 6.838 | 23.951 | 90.00 | 102.80 | 90.00 | -1162.812 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 10.679 | 6.678 | 24.128 | 90.00 | 101.08 | 90.00 | -1167.726 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.573 | 6.619 | 23.547 | 90.00 | 102.07 | 90.00 | -123116.527 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21 (4) | 10.883 | 6.723 | 24.266 | 90.00 | 102.26 | 90.00 | -1163.173 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.