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 | P-1 (2) | 7.182 | 10.883 | 11.609 | 62.14 | 74.24 | 72.22 | - | - | Download CIF |
| MACE | P-1 (2) | 8.377 | 10.016 | 11.153 | 114.94 | 92.55 | 107.35 | -505.736 eV | 14.59% | Download CIF |
| MACE-OFF | P-1 (2) | 6.979 | 10.676 | 11.365 | 117.91 | 90.87 | 107.73 | -56795.788 kJ/mol | 11.13% | Download CIF |
| UMA Best | P-1 (2) | 7.183 | 10.888 | 11.615 | 62.17 | 74.25 | 72.24 | -504.707 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.031 | 10.282 | 10.522 | 102.88 | 90.31 | 112.38 | -505.512 eV | 13.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.126 | 10.262 | 10.591 | 77.45 | 71.17 | 88.47 | -56794.926 kJ/mol | 5.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.528 | 10.494 | 10.774 | 77.47 | 70.32 | 89.27 | -503.734 eV | 5.96% | 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.