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 (4) | 7.336 | 20.981 | 12.706 | 90.00 | 90.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.376 | 20.698 | 12.229 | 90.00 | 94.36 | 90.00 | -1254.915 eV | 1.25% | Download CIF |
| MACE-OFF | P21 (4) | 7.163 | 20.594 | 12.423 | 90.00 | 90.93 | 90.00 | -124673.285 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 7.334 | 20.978 | 12.706 | 90.00 | 90.94 | 90.00 | -1247.201 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.500 | 20.715 | 11.999 | 90.00 | 92.55 | 90.00 | -1254.494 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.471 | 20.597 | 11.811 | 90.00 | 92.22 | 90.00 | -124673.109 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21 (4) | 7.585 | 20.908 | 12.050 | 90.00 | 92.53 | 90.00 | -1247.056 eV | 1.63% | 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.