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) | 7.867 | 21.726 | 12.130 | 90.00 | 96.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.689 | 21.423 | 12.261 | 90.00 | 94.63 | 90.00 | -1412.603 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 7.828 | 21.457 | 11.889 | 90.00 | 96.29 | 90.00 | -149628.955 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 7.869 | 21.730 | 12.134 | 90.00 | 96.14 | 90.00 | -1405.380 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.853 | 21.215 | 12.164 | 90.00 | 92.59 | 90.00 | -1412.557 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.933 | 21.305 | 11.762 | 90.00 | 92.86 | 90.00 | -149628.842 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.020 | 21.575 | 11.952 | 90.00 | 92.07 | 90.00 | -1405.239 eV | 1.06% | 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.