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) | 10.140 | 13.684 | 7.301 | 90.00 | 95.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.075 | 13.560 | 7.248 | 90.00 | 94.94 | 90.00 | -697.953 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 9.885 | 13.265 | 7.150 | 90.00 | 95.78 | 90.00 | -68421.798 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 10.089 | 13.604 | 7.273 | 90.00 | 95.46 | 90.00 | -696.249 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.600 | 13.339 | 6.935 | 90.00 | 91.38 | 90.00 | -697.805 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.370 | 13.057 | 7.011 | 90.00 | 92.22 | 90.00 | -68421.681 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.438 | 13.648 | 7.002 | 90.00 | 92.97 | 90.00 | -696.128 eV | 1.43% | 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.