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) | 6.229 | 11.758 | 12.009 | 88.61 | 77.64 | 83.80 | - | - | Download CIF |
| MACE | P-1 (2) | 6.216 | 11.496 | 11.809 | 89.64 | 78.37 | 76.89 | -557.921 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 6.082 | 11.515 | 11.649 | 89.27 | 76.68 | 83.02 | -55392.449 kJ/mol | 1.46% | Download CIF |
| UMA Best | P-1 (2) | 6.209 | 11.743 | 11.962 | 88.70 | 77.76 | 83.66 | -556.116 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.229 | 11.510 | 11.768 | 89.89 | 77.63 | 78.92 | -557.736 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.134 | 11.472 | 11.712 | 88.62 | 77.24 | 81.91 | -55392.418 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.218 | 11.585 | 11.893 | 88.58 | 78.10 | 82.29 | -556.111 eV | 0.62% | 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.