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) | 7.778 | 21.059 | 8.056 | 90.00 | 96.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.406 | 21.015 | 7.957 | 90.00 | 96.59 | 90.00 | -866.180 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 7.546 | 20.865 | 7.870 | 90.00 | 95.74 | 90.00 | -87473.787 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 7.698 | 20.982 | 7.954 | 90.00 | 96.46 | 90.00 | -863.493 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.422 | 21.082 | 7.921 | 90.00 | 95.65 | 90.00 | -865.964 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.527 | 20.900 | 7.845 | 90.00 | 96.57 | 90.00 | -87473.744 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.702 | 21.049 | 7.960 | 90.00 | 96.90 | 90.00 | -863.415 eV | 0.40% | 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.