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) | 9.537 | 9.631 | 20.067 | 90.00 | 116.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.365 | 9.851 | 19.774 | 90.00 | 117.86 | 90.00 | -1154.447 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 9.384 | 9.370 | 19.797 | 90.00 | 115.73 | 90.00 | -124695.536 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 9.541 | 9.634 | 20.074 | 90.00 | 116.23 | 90.00 | -1151.948 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.150 | 10.033 | 19.853 | 90.00 | 117.39 | 90.00 | -1154.401 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.430 | 9.404 | 19.713 | 90.00 | 115.68 | 90.00 | -124695.494 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.606 | 9.774 | 19.867 | 90.00 | 115.87 | 90.00 | -1151.594 eV | 0.57% | 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.