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) | 7.758 | 22.809 | 11.118 | 90.00 | 116.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.771 | 22.974 | 11.007 | 90.00 | 117.20 | 90.00 | -1180.740 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 7.658 | 22.208 | 10.954 | 90.00 | 116.63 | 90.00 | -134931.311 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.760 | 22.816 | 11.122 | 90.00 | 116.75 | 90.00 | -1180.087 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.186 | 23.176 | 10.744 | 90.00 | 120.39 | 90.00 | -1182.132 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.887 | 22.170 | 11.008 | 90.00 | 119.78 | 90.00 | -134931.450 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.959 | 23.055 | 11.115 | 90.00 | 119.99 | 90.00 | -1180.039 eV | 0.92% | 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.