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) | 8.900 | 7.554 | 25.447 | 90.00 | 90.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.071 | 7.790 | 24.730 | 90.00 | 90.67 | 90.00 | -1179.477 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.862 | 7.318 | 25.096 | 90.00 | 90.09 | 90.00 | -140283.471 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 8.917 | 7.586 | 25.415 | 90.00 | 90.15 | 90.00 | -1174.655 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.045 | 7.950 | 24.207 | 90.00 | 90.94 | 90.00 | -1179.372 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.859 | 7.511 | 23.976 | 90.00 | 91.29 | 90.00 | -140283.163 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.915 | 7.787 | 24.491 | 90.00 | 91.73 | 90.00 | -1174.600 eV | 1.31% | 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.