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) | 4.715 | 30.480 | 7.119 | 90.00 | 97.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.204 | 30.570 | 6.289 | 90.00 | 95.15 | 90.00 | -639.885 eV | 3.93% | Download CIF |
| MACE-OFF | P21/c (14) | 4.694 | 30.244 | 7.044 | 90.00 | 96.08 | 90.00 | -106578.158 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 4.743 | 30.701 | 7.155 | 90.00 | 97.32 | 90.00 | -638.177 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.728 | 30.182 | 5.863 | 90.00 | 93.00 | 90.00 | -640.002 eV | 7.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.686 | 30.317 | 6.933 | 90.00 | 93.40 | 90.00 | -106578.116 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.755 | 30.800 | 7.115 | 90.00 | 95.03 | 90.00 | -637.951 eV | 0.54% | 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.