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) | 13.352 | 12.084 | 19.063 | 90.00 | 128.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.153 | 12.087 | 19.066 | 90.00 | 128.32 | 90.00 | -1516.252 eV | 0.27% | Download CIF |
| MACE-OFF | P21/c (14) | 13.109 | 11.987 | 18.911 | 90.00 | 128.20 | 90.00 | -204659.991 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 13.355 | 12.086 | 19.067 | 90.00 | 128.17 | 90.00 | -1512.136 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.243 | 12.158 | 18.825 | 90.00 | 129.80 | 90.00 | -1516.156 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.390 | 12.084 | 18.573 | 90.00 | 130.89 | 90.00 | -204660.256 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.712 | 12.102 | 18.807 | 90.00 | 129.91 | 90.00 | -1512.043 eV | 0.86% | 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.