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) | 8.790 | 10.071 | 9.964 | 90.00 | 107.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.503 | 10.106 | 10.541 | 90.00 | 105.11 | 90.00 | -554.945 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 8.618 | 10.003 | 9.691 | 90.00 | 106.70 | 90.00 | -97328.365 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 9.025 | 9.997 | 9.957 | 90.00 | 106.96 | 90.00 | -555.778 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.299 | 10.137 | 10.751 | 90.00 | 105.42 | 90.00 | -554.968 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.566 | 10.041 | 9.699 | 90.00 | 106.83 | 90.00 | -97328.365 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.448 | 9.926 | 9.893 | 90.00 | 106.23 | 90.00 | -555.808 eV | 1.69% | 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.