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) | 13.443 | 7.497 | 21.095 | 90.00 | 128.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.093 | 7.488 | 20.589 | 90.00 | 127.56 | 90.00 | -1108.353 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 12.140 | 6.233 | 19.398 | 90.00 | 127.95 | 90.00 | -116653.232 kJ/mol | 5.85% | Download CIF |
| UMA Best | P21/c (14) | 13.328 | 7.385 | 20.963 | 90.00 | 128.85 | 90.00 | -1103.214 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.794 | 7.562 | 20.296 | 90.00 | 125.52 | 90.00 | -1108.746 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.244 | 7.075 | 20.463 | 90.00 | 128.75 | 90.00 | -117999.003 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.347 | 7.363 | 20.982 | 90.00 | 129.00 | 90.00 | -1103.213 eV | 0.52% | 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.