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/c (14) | 7.257 | 12.087 | 15.769 | 90.00 | 113.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.264 | 12.098 | 15.592 | 90.00 | 111.18 | 90.00 | -842.087 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 7.118 | 11.983 | 15.685 | 90.00 | 114.75 | 90.00 | -111222.361 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 7.245 | 12.126 | 15.697 | 90.00 | 113.04 | 90.00 | -839.494 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.269 | 12.099 | 15.591 | 90.00 | 111.28 | 90.00 | -842.086 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.159 | 12.065 | 15.650 | 90.00 | 115.92 | 90.00 | -111222.347 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.166 | 12.143 | 15.737 | 90.00 | 115.49 | 90.00 | -839.458 eV | 0.47% | 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.