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) | 14.448 | 8.009 | 20.068 | 90.00 | 125.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.626 | 7.585 | 19.614 | 90.00 | 127.51 | 90.00 | -1258.645 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 14.322 | 7.767 | 19.595 | 90.00 | 125.85 | 90.00 | -145381.841 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 14.421 | 7.944 | 20.024 | 90.00 | 125.75 | 90.00 | -1253.070 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.597 | 7.575 | 19.612 | 90.00 | 127.28 | 90.00 | -1258.638 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.982 | 7.814 | 20.091 | 90.00 | 125.67 | 90.00 | -145381.690 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.038 | 7.930 | 20.488 | 90.00 | 125.19 | 90.00 | -1252.978 eV | 1.00% | 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.